MMsINC Database Search


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

MMsINC code: MMs03402467

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)=65.2035 kcal/mol

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

Topological Properties
Globularity: 0.129027	Sterimol/B1: 2.54263	Sterimol/B2: 3.75601	Sterimol/B3: 4.39995
Sterimol/B4: 5.95921	Sterimol/L: 12.6389

Surface and Volume Properties
Accessible surface: 476.325	Positive charged surface: 232.483	Negative charged surface: 243.842	Volume: 248.625
Hydrophobic surface: 406.089	Hydrophilic surface: 70.236

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.