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


PUBCHEM-ZINC03190887

 MMsINC code: MMs03006506
Type: Neutral
Formula: C9H6Cl2O
SMILES:   Clc1cc(Cl)ccc1\C=C\C=O
InChI:   InChI=1/C9H6Cl2O/c10-8-4-3-7(2-1-5-12)9(11)6-8/h1-6H/b2-1+

Download   format file 
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)=35.4334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.052 g/mol  logS: -3.36539  SlogP: 3.2055  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.51334e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0986  Sterimol/B3: 2.51421
  Sterimol/B4: 6.36158  Sterimol/L: 12.737 
 
 Surface and Volume Properties
  Accessible surface: 370.855  Positive charged surface: 128.035  Negative charged surface: 242.82  Volume: 170.75
  Hydrophobic surface: 301.791  Hydrophilic surface: 69.064
 
 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.