MMsINC Database Search


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

MMsINC code: MMs03675356

Type: Neutral
Formula: C₁₀H₁₀Cl₃NO

SMILES:

Clc1cc(ccc1Cl)CNC(=O)CCCl

InChI:

InChI=1/C10H10Cl3NO/c11-4-3-10(15)14-6-7-1-2-8(12)9(13)5-7/h1-2,5H,3-4,6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9251 kcal/mol

Physical Properties
Molecular Weight: 266.555 g/mol	logS: -3.64679	SlogP: 3.5049	Reactive groups: 1

Topological Properties
Globularity: 0.0797623	Sterimol/B1: 2.42413	Sterimol/B2: 3.09008	Sterimol/B3: 3.71781
Sterimol/B4: 5.96199	Sterimol/L: 15.5672

Surface and Volume Properties
Accessible surface: 466.133	Positive charged surface: 197.789	Negative charged surface: 268.344	Volume: 221.125
Hydrophobic surface: 341.581	Hydrophilic surface: 124.552

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.