MMsINC Database Search


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MMsINC code: MMs00055319

Type: Neutral
Formula: C₉H₉NO

SMILES:

OCc1cc2c([nH]cc2)cc1

InChI:

InChI=1/C9H9NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-5,10-11H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9721 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.4458	SlogP: 1.9266	Reactive groups: 0

Topological Properties
Globularity: 0.0305723	Sterimol/B1: 2.20283	Sterimol/B2: 2.86536	Sterimol/B3: 2.92528
Sterimol/B4: 5.35443	Sterimol/L: 11.3241

Surface and Volume Properties
Accessible surface: 338.882	Positive charged surface: 203.223	Negative charged surface: 129.848	Volume: 148.25
Hydrophobic surface: 223.475	Hydrophilic surface: 115.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.