MMsINC Database Search


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MMsINC code: MMs02656999

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

o1c2cc([nH]c2cc1-c1ccccc1)C=O

InChI:

InChI=1/C13H9NO2/c15-8-10-6-13-11(14-10)7-12(16-13)9-4-2-1-3-5-9/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6864 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -3.79644	SlogP: 3.2404	Reactive groups: 1

Topological Properties
Globularity: 1.35293e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09937	Sterimol/B3: 3.61628
Sterimol/B4: 3.69126	Sterimol/L: 14.8022

Surface and Volume Properties
Accessible surface: 421.553	Positive charged surface: 226.961	Negative charged surface: 194.592	Volume: 202
Hydrophobic surface: 316.455	Hydrophilic surface: 105.098

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.