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MMsINC code: MMs00827727

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

Cl\C(=C/COc1ccc(NC(=O)C)cc1)\C

InChI:

InChI=1/C12H14ClNO2/c1-9(13)7-8-16-12-5-3-11(4-6-12)14-10(2)15/h3-7H,8H2,1-2H3,(H,14,15)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3381 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.98872	SlogP: 3.2753	Reactive groups: 0

Topological Properties
Globularity: 0.0231618	Sterimol/B1: 2.32866	Sterimol/B2: 2.44762	Sterimol/B3: 3.49228
Sterimol/B4: 5.20139	Sterimol/L: 16.6004

Surface and Volume Properties
Accessible surface: 482.026	Positive charged surface: 254.667	Negative charged surface: 227.359	Volume: 226.25
Hydrophobic surface: 406.153	Hydrophilic surface: 75.873

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: no related molecules available.