MMsINC Database Search


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

MMsINC code: MMs00732682

Type: Neutral
Formula: C₁₁H₁₂Cl₃NO

SMILES:

ClC(Cl)(Cl)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C11H12Cl3NO/c12-11(13,14)10(16)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.861 kcal/mol

Physical Properties
Molecular Weight: 280.582 g/mol	logS: -4.20201	SlogP: 3.52547	Reactive groups: 0

Topological Properties
Globularity: 0.0847638	Sterimol/B1: 3.13885	Sterimol/B2: 3.61732	Sterimol/B3: 3.62063
Sterimol/B4: 4.05821	Sterimol/L: 15.8195

Surface and Volume Properties
Accessible surface: 491.48	Positive charged surface: 195.115	Negative charged surface: 296.365	Volume: 240.5
Hydrophobic surface: 279.969	Hydrophilic surface: 211.511

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.