Chemistry & ADMET · Corollary Labs
Molecular Property Calculator
Computes physicochemical descriptors and druglikeness rule compliance for small molecules from SMILES strings.
What Molecular Property Calculator is
Molecular Property Calculator is a cheminformatics tool developed by Corollary Labs that calculates fundamental physicochemical properties and evaluates druglikeness criteria directly from small-molecule SMILES strings.
The tool provides deterministic calculations rather than statistical approximations, reporting parameters such as molecular weight, heavy atom count, rotatable bonds, hydrogen bond donors and acceptors, and ring counts. It also assesses compliance with established medicinal chemistry guidelines, including Lipinski's Rule of Five and Veber rules.
How it works
The tool processes small-molecule ligand SMILES inputs using deterministic cheminformatics algorithms rather than machine learning models. It derives the molecular formula, heavy atom count, rotatable bond count, ring count, molecular weight, and counts of hydrogen bond donors and acceptors.
Based on these calculated values, it outputs assessment tables indicating adherence to Lipinski's Rule of Five and Veber criteria without stochastic uncertainty.
Key facts
- Version
- 1.0
- Domain
- Chemistry
- Input modality
- Small molecule (SMILES)
- Tasks
- Property calculation, druglikeness
What you can use it for
- Druglikeness screening
- Assess candidate small molecules against Lipinski's Rule of Five and Veber rules to filter compounds during lead discovery.
- Physicochemical profiling
- Calculate core molecular descriptors including molecular weight, heavy atom counts, and ring counts from ligand SMILES.
- Hydrogen bonding characterisation
- Determine hydrogen bond donor and acceptor counts to evaluate potential polar interactions.
Run it here
No installation and no GPU of your own: fill in the inputs and it runs on our servers. Results stay in your browser unless you sign in.
Run this model
Molecular Property Calculator
Strengths and limits
Good at
- Calculates molecular properties deterministically without model uncertainty.
- Directly reports compliance for standard medicinal chemistry criteria, including Lipinski and Veber rules.
- Generates structured descriptor and rule compliance tables from standard SMILES strings.
Watch out for
- Restricted to small-molecule structures provided in SMILES format.
- Computes only predefined cheminformatic descriptors rather than broader biological or chemical endpoints.
Inputs and outputs
You provide
Ligand SMILES
Canonical SMILES for the small molecule.
You get back
Computed physicochemical properties.
Lipinski Ro5 and Veber compliance.
Licence
Commercial use permitted · MIT
The MIT licence allows use in commercial research and products.
Questions
Can I use Molecular Property Calculator commercially?
Commercial use permitted. The MIT licence allows use in commercial research and products.
How do I run Molecular Property Calculator without installing anything?
Use the form under “Run it here” on this page: fill in the inputs and press Run model. It runs on our servers, typically in 40ms, and a run costs free. Visitors without an account get 1,000 credits a month.
Which properties does the tool calculate?
It computes molecular formula, molecular weight, heavy atom count, rotatable bond count, hydrogen bond donors and acceptors, and ring count.
Which druglikeness guidelines are assessed?
It assesses compliance with Lipinski's Rule of Five and Veber rules.
Does this tool use a machine learning model?
No, it performs deterministic cheminformatics calculations without machine learning or statistical model uncertainty.
What input format is required?
The tool requires ligand chemical structures supplied as SMILES strings.
Written from Molecular Property Calculator's own documentation. Statements citing a figure that does not appear there are removed before publication. Licence and running details come from our registry.