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MMsINC code: MMs00585422

Type: Neutral
Formula: C₁₂H₁₄ClNO

SMILES:

Clc1ccc(cc1)\C=C/C(=O)NC(C)C

InChI:

InChI=1/C12H14ClNO/c1-9(2)14-12(15)8-5-10-3-6-11(13)7-4-10/h3-9H,1-2H3,(H,14,15)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4188 kcal/mol

Physical Properties
Molecular Weight: 223.703 g/mol	logS: -3.42554	SlogP: 2.8778	Reactive groups: 0

Topological Properties
Globularity: 0.11992	Sterimol/B1: 2.54661	Sterimol/B2: 4.37015	Sterimol/B3: 4.49135
Sterimol/B4: 5.08143	Sterimol/L: 12.6694

Surface and Volume Properties
Accessible surface: 452.688	Positive charged surface: 249.473	Negative charged surface: 203.215	Volume: 218.75
Hydrophobic surface: 387.211	Hydrophilic surface: 65.477

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.