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


CHEMBRIDGE-ZINC02840097

 MMsINC code: MMs00724189
Type: Neutral
Formula: C13H16N2O4
SMILES:   O(CC(NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)C)C
InChI:   InChI=1/C13H16N2O4/c1-10(9-19-2)14-13(16)7-6-11-4-3-5-12(8-11)15(17)18/h3-8,10H,9H2,1-2H3,(H,14,16)/b7-6+/t10-/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)=57.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -3.29691  SlogP: 1.7591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243942  Sterimol/B1: 2.21577  Sterimol/B2: 2.2441  Sterimol/B3: 4.22282
  Sterimol/B4: 6.16815  Sterimol/L: 17.4802 
 
 Surface and Volume Properties
  Accessible surface: 524.792  Positive charged surface: 310.049  Negative charged surface: 214.743  Volume: 251.875
  Hydrophobic surface: 377.485  Hydrophilic surface: 147.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.