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MMsINC code: MMs00067674

Type: Neutral
Formula: C₁₄H₁₆ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N1CCCCC1

InChI:

InChI=1/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4339 kcal/mol

Physical Properties
Molecular Weight: 249.741 g/mol	logS: -3.41928	SlogP: 3.3657	Reactive groups: 0

Topological Properties
Globularity: 0.0337965	Sterimol/B1: 2.85674	Sterimol/B2: 2.97629	Sterimol/B3: 3.37145
Sterimol/B4: 5.3427	Sterimol/L: 15.4993

Surface and Volume Properties
Accessible surface: 481.171	Positive charged surface: 272.024	Negative charged surface: 209.147	Volume: 242.75
Hydrophobic surface: 446.78	Hydrophilic surface: 34.391

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

MMs00067675
ASINEX-ZINC00063912