MMsINC Database Search


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MMsINC code: MMs00833369

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

O=C(c1ccccc1)c1[nH]ccc1

InChI:

InChI=1/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8936 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -2.05383	SlogP: 2.2457	Reactive groups: 0

Topological Properties
Globularity: 0.0168553	Sterimol/B1: 2.45009	Sterimol/B2: 2.47931	Sterimol/B3: 3.25363
Sterimol/B4: 4.93724	Sterimol/L: 12.1505

Surface and Volume Properties
Accessible surface: 366.39	Positive charged surface: 180.702	Negative charged surface: 185.688	Volume: 172.625
Hydrophobic surface: 285.701	Hydrophilic surface: 80.689

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.