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


CHEMBRIDGE-ZINC00610913

 MMsINC code: MMs00633366
Type: Neutral
Formula: C12H6Cl3NO3
SMILES:   Clc1cc(Cl)c(Cl)cc1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H6Cl3NO3/c13-9-5-11(15)12(6-10(9)14)19-8-3-1-7(2-4-8)16(17)18/h1-6H

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)=75.4432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.543 g/mol  logS: -6.16069  SlogP: 5.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879406  Sterimol/B1: 2.39336  Sterimol/B2: 4.27983  Sterimol/B3: 4.5238
  Sterimol/B4: 5.36411  Sterimol/L: 14.331 
 
 Surface and Volume Properties
  Accessible surface: 483.09  Positive charged surface: 131.734  Negative charged surface: 351.356  Volume: 241.25
  Hydrophobic surface: 400.54  Hydrophilic surface: 82.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.