MMsINC Database Search


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MMsINC code: MMs00006729

Type: Neutral
Formula: C₇H₆O₃

SMILES:

Oc1c(cccc1O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4359 kcal/mol

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

Topological Properties
Globularity: 0.0175051	Sterimol/B1: 2.11182	Sterimol/B2: 2.34275	Sterimol/B3: 2.52556
Sterimol/B4: 5.77707	Sterimol/L: 9.22065

Surface and Volume Properties
Accessible surface: 302.021	Positive charged surface: 179.176	Negative charged surface: 122.845	Volume: 123.375
Hydrophobic surface: 150.16	Hydrophilic surface: 151.861

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.