MMsINC Database Search


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MMsINC code: MMs03254134

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NC(C)C

InChI:

InChI=1/C12H13Cl2NO/c1-8(2)15-12(16)6-4-9-3-5-10(13)11(14)7-9/h3-8H,1-2H3,(H,15,16)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3098 kcal/mol

Physical Properties
Molecular Weight: 258.148 g/mol	logS: -4.15983	SlogP: 3.5312	Reactive groups: 0

Topological Properties
Globularity: 0.0335893	Sterimol/B1: 2.21173	Sterimol/B2: 3.18188	Sterimol/B3: 4.27885
Sterimol/B4: 5.78256	Sterimol/L: 15.8936

Surface and Volume Properties
Accessible surface: 480.627	Positive charged surface: 219.125	Negative charged surface: 261.502	Volume: 233.375
Hydrophobic surface: 391.464	Hydrophilic surface: 89.163

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.