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


CHEMBRIDGE-ZINC00609530

 MMsINC code: MMs00633147
Type: Neutral
Formula: C12H8ClNO3
SMILES:   Clc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C12H8ClNO3/c13-9-2-1-3-12(8-9)17-11-6-4-10(5-7-11)14(15)16/h1-8H

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)=67.8111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.653 g/mol  logS: -4.69211  SlogP: 4.0405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109152  Sterimol/B1: 2.54983  Sterimol/B2: 3.58469  Sterimol/B3: 3.68313
  Sterimol/B4: 5.27588  Sterimol/L: 14.6443 
 
 Surface and Volume Properties
  Accessible surface: 438.078  Positive charged surface: 163.932  Negative charged surface: 274.146  Volume: 213
  Hydrophobic surface: 356.608  Hydrophilic surface: 81.47
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.