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


ENAMINE-ZINC05112854

 MMsINC code: MMs01587817
Type: Neutral
Formula: C14H9Cl2NO4
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(OCc1cc(Cl)ccc1)=O
InChI:   InChI=1/C14H9Cl2NO4/c15-10-3-1-2-9(6-10)8-21-14(18)12-5-4-11(16)7-13(12)17(19)20/h1-7H,8H2

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)=68.8673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.135 g/mol  logS: -5.79332  SlogP: 4.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891612  Sterimol/B1: 3.30751  Sterimol/B2: 3.4427  Sterimol/B3: 4.90048
  Sterimol/B4: 6.00543  Sterimol/L: 15.3004 
 
 Surface and Volume Properties
  Accessible surface: 529.835  Positive charged surface: 189.992  Negative charged surface: 339.843  Volume: 263.25
  Hydrophobic surface: 428.907  Hydrophilic surface: 100.928
 
 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.