MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00020517

Type: Neutral
Formula: C₉H₆ClNO

SMILES:

Clc1cc2c([nH]cc2C=O)cc1

InChI:

InChI=1/C9H6ClNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.79 kcal/mol

Physical Properties
Molecular Weight: 179.606 g/mol	logS: -2.41518	SlogP: 2.6338	Reactive groups: 1

Topological Properties
Globularity: 2.3606e-07	Sterimol/B1: 2.09725	Sterimol/B2: 2.09817	Sterimol/B3: 3.87083
Sterimol/B4: 4.65854	Sterimol/L: 10.7854

Surface and Volume Properties
Accessible surface: 348.992	Positive charged surface: 149.794	Negative charged surface: 193.111	Volume: 160.125
Hydrophobic surface: 234.748	Hydrophilic surface: 114.244

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.