MMsINC Database Search


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MMsINC code: MMs02662260

Type: Neutral
Formula: C₁₃H₈ClNO

SMILES:

Clc1cc(ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C13H8ClNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8102 kcal/mol

Physical Properties
Molecular Weight: 229.666 g/mol	logS: -5.43484	SlogP: 4.1482	Reactive groups: 0

Topological Properties
Globularity: 5.03892e-07	Sterimol/B1: 2.09708	Sterimol/B2: 2.10344	Sterimol/B3: 3.9134
Sterimol/B4: 4.67425	Sterimol/L: 13.7137

Surface and Volume Properties
Accessible surface: 432.183	Positive charged surface: 197.29	Negative charged surface: 234.893	Volume: 207.5
Hydrophobic surface: 392.016	Hydrophilic surface: 40.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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.