MMsINC Database Search


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MMsINC code: MMs02893714

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

Oc1cc([nH]c1)-c1ccccc1

InChI:

InChI=1/C10H9NO/c12-9-6-10(11-7-9)8-4-2-1-3-5-8/h1-7,11-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8859 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.86133	SlogP: 2.3873	Reactive groups: 0

Topological Properties
Globularity: 0.00400795	Sterimol/B1: 2.11277	Sterimol/B2: 2.27268	Sterimol/B3: 3.60117
Sterimol/B4: 3.81497	Sterimol/L: 11.9192

Surface and Volume Properties
Accessible surface: 359.119	Positive charged surface: 189.495	Negative charged surface: 169.624	Volume: 160.5
Hydrophobic surface: 250.442	Hydrophilic surface: 108.677

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.