MMsINC Database Search


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MMsINC code: MMs02682931

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)=52.9246 kcal/mol

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

Topological Properties
Globularity: 0.0177503	Sterimol/B1: 2.93778	Sterimol/B2: 2.97992	Sterimol/B3: 3.70816
Sterimol/B4: 4.0805	Sterimol/L: 16.5838

Surface and Volume Properties
Accessible surface: 479.105	Positive charged surface: 263.742	Negative charged surface: 215.363	Volume: 227.375
Hydrophobic surface: 404.301	Hydrophilic surface: 74.804

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.