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


PUBCHEM-ZINC03137136

 MMsINC code: MMs03000227
Type: Neutral
Formula: C10H11ClN2O4
SMILES:   Clc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC)C
InChI:   InChI=1/C10H11ClN2O4/c1-3-6(2)8-4-7(12(14)15)5-9(10(8)11)13(16)17/h4-6H,3H2,1-2H3/t6-/m0/s1

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)=77.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.661 g/mol  logS: -5.40576  SlogP: 3.6699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12443  Sterimol/B1: 2.49676  Sterimol/B2: 4.7358  Sterimol/B3: 4.96061
  Sterimol/B4: 5.63518  Sterimol/L: 11.8855 
 
 Surface and Volume Properties
  Accessible surface: 426.474  Positive charged surface: 165.694  Negative charged surface: 260.781  Volume: 210.75
  Hydrophobic surface: 230.078  Hydrophilic surface: 196.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.