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


CHEMBRIDGE-ZINC01077665

 MMsINC code: MMs00659277
Type: Neutral
Formula: C11H13NO4
SMILES:   O(C)c1cc(CC=C)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C11H13NO4/c1-4-5-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h4,6-7H,1,5H2,2-3H3

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)=83.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -3.43403  SlogP: 2.34047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822705  Sterimol/B1: 2.44281  Sterimol/B2: 2.70466  Sterimol/B3: 3.38574
  Sterimol/B4: 8.96444  Sterimol/L: 12.6804 
 
 Surface and Volume Properties
  Accessible surface: 430.211  Positive charged surface: 284.946  Negative charged surface: 145.265  Volume: 208.5
  Hydrophobic surface: 303.6  Hydrophilic surface: 126.611
 
 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.