MMsINC Database Search


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MMsINC code: MMs00055321

Type: Neutral
Formula: C₉H₇NO

SMILES:

O=Cc1cc2[nH]ccc2cc1

InChI:

InChI=1/C9H7NO/c11-6-7-1-2-8-3-4-10-9(8)5-7/h1-6,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.386 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -1.68089	SlogP: 1.9804	Reactive groups: 1

Topological Properties
Globularity: 1.55403e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09985	Sterimol/B3: 2.54256
Sterimol/B4: 5.28093	Sterimol/L: 11.1585

Surface and Volume Properties
Accessible surface: 322.116	Positive charged surface: 176.609	Negative charged surface: 139.396	Volume: 142
Hydrophobic surface: 208.799	Hydrophilic surface: 113.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.