logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ALFAAESAR-ZINC00389746

MMsINC code: MMs00020857

Type: Neutral
Formula: C7H4Cl2O2
SMILES:   Clc1ccc(OC(Cl)=O)cc1
InChI:   InChI=1/C7H4Cl2O2/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=33.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.013 g/mol  logS: -3.28657  SlogP: 3.0776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486776  Sterimol/B1: 2.16733  Sterimol/B2: 2.65232  Sterimol/B3: 3.46906
  Sterimol/B4: 4.86253  Sterimol/L: 12.3667 
 
 Surface and Volume Properties
  Accessible surface: 347.405  Positive charged surface: 100.21  Negative charged surface: 247.195  Volume: 149.375
  Hydrophobic surface: 220.249  Hydrophilic surface: 127.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.