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


PUBCHEM-ZINC06095414

 MMsINC code: MMs03541489
Type: Neutral
Formula: C12H8ClNO2
SMILES:   Clc1ccccc1Oc1ccc(N=O)cc1
InChI:   InChI=1/C12H8ClNO2/c13-11-3-1-2-4-12(11)16-10-7-5-9(14-15)6-8-10/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)=61.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.654 g/mol  logS: -4.35882  SlogP: 4.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123098  Sterimol/B1: 2.54267  Sterimol/B2: 3.57665  Sterimol/B3: 3.86622
  Sterimol/B4: 6.45168  Sterimol/L: 13.2506 
 
 Surface and Volume Properties
  Accessible surface: 422.238  Positive charged surface: 169.89  Negative charged surface: 252.347  Volume: 206.125
  Hydrophobic surface: 413.016  Hydrophilic surface: 9.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.