MMsINC Database Search


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

MMsINC code: MMs02295404

Type: Neutral
Formula: C₁₁H₁₂Cl₂O

SMILES:

Clc1cc(Cl)c(O)c(CC(C)=C)c1C

InChI:

InChI=1/C11H12Cl2O/c1-6(2)4-8-7(3)9(12)5-10(13)11(8)14/h5,14H,1,4H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7591 kcal/mol

Physical Properties
Molecular Weight: 231.122 g/mol	logS: -4.14054	SlogP: 4.12599	Reactive groups: 0

Topological Properties
Globularity: 0.173903	Sterimol/B1: 2.52293	Sterimol/B2: 2.60759	Sterimol/B3: 3.78708
Sterimol/B4: 6.94249	Sterimol/L: 10.5233

Surface and Volume Properties
Accessible surface: 406.384	Positive charged surface: 185.163	Negative charged surface: 221.221	Volume: 206.875
Hydrophobic surface: 342.344	Hydrophilic surface: 64.04

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.