MMsINC Database Search


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MMsINC code: MMs00002762

Type: Neutral
Formula: C₇H₆O₃

SMILES:

Oc1cc(ccc1O)C=O

InChI:

InChI=1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4563 kcal/mol

Physical Properties
Molecular Weight: 138.122 g/mol	logS: -0.66709	SlogP: 0.9103	Reactive groups: 1

Topological Properties
Globularity: 0.0149697	Sterimol/B1: 2.097	Sterimol/B2: 2.30954	Sterimol/B3: 2.76424
Sterimol/B4: 4.90949	Sterimol/L: 9.80032

Surface and Volume Properties
Accessible surface: 302.626	Positive charged surface: 180.477	Negative charged surface: 122.149	Volume: 123.875
Hydrophobic surface: 143.824	Hydrophilic surface: 158.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.