MMsINC Database Search


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

MMsINC code: MMs03539944

Type: Neutral
Formula: C₁₂H₅Cl₃O₂

SMILES:

Clc1cc(Cl)cc2Oc3c(Oc12)cccc3Cl

InChI:

InChI=1/C12H5Cl3O2/c13-6-4-8(15)12-10(5-6)17-11-7(14)2-1-3-9(11)16-12/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1316 kcal/mol

Physical Properties
Molecular Weight: 287.529 g/mol	logS: -6.33115	SlogP: 5.5448	Reactive groups: 0

Topological Properties
Globularity: 1.9282e-07	Sterimol/B1: 2.09772	Sterimol/B2: 2.09774	Sterimol/B3: 4.44135
Sterimol/B4: 5.86376	Sterimol/L: 13.1202

Surface and Volume Properties
Accessible surface: 447.438	Positive charged surface: 148.633	Negative charged surface: 298.805	Volume: 221.5
Hydrophobic surface: 447.438	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.