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ENAMINE-ZINC00166688

MMsINC code: MMs01226000

Type: Neutral
Formula: C₈H₈ClNO

SMILES:

Clc1ccc(cc1)C(=O)CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3163 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.611 g/mol	logS: -2.11544	SlogP: 1.4814	Reactive groups: 0

Topological Properties
Globularity: 0.0171001	Sterimol/B1: 2.34796	Sterimol/B2: 2.40021	Sterimol/B3: 2.52024
Sterimol/B4: 5.18344	Sterimol/L: 12.2541

Surface and Volume Properties
Accessible surface: 349.203	Positive charged surface: 177.927	Negative charged surface: 171.276	Volume: 154.5
Hydrophobic surface: 250.24	Hydrophilic surface: 98.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01226001
ENAMINE-ZINC00166688