MMsINC Database Search


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MMsINC code: MMs00055554

Type: Neutral
Formula: C₁₂H₈ClNO₂

SMILES:

ClC(=O)c1ccc(Oc2ccccc2)nc1

InChI:

InChI=1/C12H8ClNO2/c13-12(15)9-6-7-11(14-8-9)16-10-4-2-1-3-5-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6881 kcal/mol

Physical Properties
Molecular Weight: 233.654 g/mol	logS: -3.34686	SlogP: 3.2529	Reactive groups: 1

Topological Properties
Globularity: 0.0866914	Sterimol/B1: 3.24341	Sterimol/B2: 3.32675	Sterimol/B3: 3.55938
Sterimol/B4: 4.75254	Sterimol/L: 14.2217

Surface and Volume Properties
Accessible surface: 427.672	Positive charged surface: 205.504	Negative charged surface: 222.168	Volume: 207.125
Hydrophobic surface: 310.045	Hydrophilic surface: 117.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.