SMILES Drug Calculator

Enter a molecule

See the structure

Molecular formula--

Canonical SMILES--

Computed properties

LogP

PSA

HBD

HBA

RotBonds

Heavy Atoms

Aromatic Rings

Lipinski Rule of Five

MW < 500

LogP < 5

HBD < 5

HBA < 10

Likely drug class

Likely Class

Enter a SMILES to see the likely drug class

Analysis Pipeline

SMILES Parsing

Read the SMILES string and turn it into atoms, bonds, and branches

Molecular Weight

Add atomic masses and account for implicit hydrogens

Lipophilicity (LogP)

Estimate how oily or water-loving the molecule is using atom-type contributions

Polar Surface Area

Measure the polar surface from nitrogen, oxygen, and sulfur atoms

Hydrogen Bond Donors/Acceptors

Count OH and NH groups as donors, and N and O atoms as acceptors

Lipinski Compliance

Apply the Rule of Five: MW<500, LogP<5, HBD<5, HBA<10

Drug Classification

Match the structure against common pharmacophore patterns

What this tells you

This calculator shows the first step in the larger oNeura pipeline: turning a molecule into basic properties that help explain how it may behave. Lipinski RO5 is a guideline for oral bioavailability. Drug class detection uses structural pattern matching against common pharmacophores.