MMsINC Database Search


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

MMsINC code: MMs03545683

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1c(ccc(Cl)c1O)-c1ccccc1

InChI:

InChI=1/C12H8Cl2O/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5066 kcal/mol

Physical Properties
Molecular Weight: 239.101 g/mol	logS: -4.91789	SlogP: 4.366	Reactive groups: 0

Topological Properties
Globularity: 0.0668836	Sterimol/B1: 2.72908	Sterimol/B2: 2.83016	Sterimol/B3: 3.98835
Sterimol/B4: 4.35419	Sterimol/L: 13.3398

Surface and Volume Properties
Accessible surface: 413.88	Positive charged surface: 169.543	Negative charged surface: 240.365	Volume: 206.375
Hydrophobic surface: 374.224	Hydrophilic surface: 39.656

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.