MMsINC Database Search


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

MMsINC code: MMs01811929

Type: Neutral
Formula: C₁₀H₆Cl₃NO

SMILES:

ClC(Cl)(Cl)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H6Cl3NO/c11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6459 kcal/mol

Physical Properties
Molecular Weight: 262.523 g/mol	logS: -4.38745	SlogP: 4.1407	Reactive groups: 0

Topological Properties
Globularity: 0.0310385	Sterimol/B1: 2.4824	Sterimol/B2: 3.51516	Sterimol/B3: 3.51802
Sterimol/B4: 5.6257	Sterimol/L: 12.443

Surface and Volume Properties
Accessible surface: 412.699	Positive charged surface: 117.979	Negative charged surface: 288.877	Volume: 206.125
Hydrophobic surface: 181.027	Hydrophilic surface: 231.672

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.