MMsINC Database Search


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MMsINC code: MMs03380906

Type: Neutral
Formula: C₈H₈ClNO

SMILES:

Clc1ccc(cc1)CC(=O)N

InChI:

InChI=1/C8H8ClNO/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7291 kcal/mol

Physical Properties
Molecular Weight: 169.611 g/mol	logS: -2.43276	SlogP: 1.36777	Reactive groups: 0

Topological Properties
Globularity: 0.0899798	Sterimol/B1: 2.42076	Sterimol/B2: 2.5592	Sterimol/B3: 3.60134
Sterimol/B4: 4.81684	Sterimol/L: 11.9988

Surface and Volume Properties
Accessible surface: 351.598	Positive charged surface: 184.758	Negative charged surface: 166.839	Volume: 154.5
Hydrophobic surface: 245.214	Hydrophilic surface: 106.384

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.