MMsINC Database Search


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

MMsINC code: MMs02306241

Type: Neutral
Formula: C₉H₆Cl₆O₂

SMILES:

Clc1c(OCC(O)CCl)c(Cl)c(Cl)c(Cl)c1Cl

InChI:

InChI=1/C9H6Cl6O2/c10-1-3(16)2-17-9-7(14)5(12)4(11)6(13)8(9)15/h3,16H,1-2H2/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5721 kcal/mol

Physical Properties
Molecular Weight: 358.863 g/mol	logS: -5.66945	SlogP: 4.9321	Reactive groups: 1

Topological Properties
Globularity: 0.0532845	Sterimol/B1: 2.68027	Sterimol/B2: 3.01802	Sterimol/B3: 4.64511
Sterimol/B4: 4.86462	Sterimol/L: 14.7833

Surface and Volume Properties
Accessible surface: 481.169	Positive charged surface: 129.108	Negative charged surface: 352.061	Volume: 247.625
Hydrophobic surface: 372.094	Hydrophilic surface: 109.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.