MMsINC Database Search


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MMsINC code: MMs01231041

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂

SMILES:

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

InChI:

InChI=1/C12H13ClN2O2/c1-8(16)15-11(12(17)14-2)7-9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,17)(H,15,16)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.146 kcal/mol

Physical Properties
Molecular Weight: 252.701 g/mol	logS: -3.0166	SlogP: 1.563	Reactive groups: 0

Topological Properties
Globularity: 0.0904234	Sterimol/B1: 3.0997	Sterimol/B2: 3.36647	Sterimol/B3: 3.37358
Sterimol/B4: 5.61337	Sterimol/L: 14.6344

Surface and Volume Properties
Accessible surface: 462.25	Positive charged surface: 271.17	Negative charged surface: 191.08	Volume: 232.375
Hydrophobic surface: 383.465	Hydrophilic surface: 78.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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.