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


NCID-ZINC05181517

 MMsINC code: MMs02446504
Type: Neutral
Formula: C16H11Cl2NO2
SMILES:   Clc1cc(ccc1Cl)\C=C/C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H11Cl2NO2/c17-15-9-8-13(11-16(15)18)5-2-1-4-12-6-3-7-14(10-12)19(20)21/h1-11H/b4-1-,5-2-

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)=132.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.175 g/mol  logS: -7.65059  SlogP: 5.6282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234172  Sterimol/B1: 2.46301  Sterimol/B2: 2.5627  Sterimol/B3: 3.26644
  Sterimol/B4: 5.91172  Sterimol/L: 17.3006 
 
 Surface and Volume Properties
  Accessible surface: 530.766  Positive charged surface: 186.003  Negative charged surface: 344.763  Volume: 277.5
  Hydrophobic surface: 445.759  Hydrophilic surface: 85.007
 
 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.