MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02690884

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NC(C)(C)C

InChI:

InChI=1/C13H15Cl2NO/c1-13(2,3)16-12(17)7-5-9-4-6-10(14)8-11(9)15/h4-8H,1-3H3,(H,16,17)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6021 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -4.48704	SlogP: 3.9213	Reactive groups: 0

Topological Properties
Globularity: 0.0446218	Sterimol/B1: 2.37552	Sterimol/B2: 4.28227	Sterimol/B3: 4.72104
Sterimol/B4: 4.87371	Sterimol/L: 15.9712

Surface and Volume Properties
Accessible surface: 494.604	Positive charged surface: 223.688	Negative charged surface: 270.915	Volume: 252.375
Hydrophobic surface: 408.183	Hydrophilic surface: 86.421

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.