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


PUBCHEM-ZINC06092637

 MMsINC code: MMs03538772
Type: Neutral
Formula: C11H14N2O6
SMILES:   OC(C(O)CO)C(O)\C=N\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O6/c14-6-10(16)11(17)9(15)5-12-7-1-3-8(4-2-7)13(18)19/h1-5,9-11,14-17H,6H2/b12-5+/t9-,10+,11-/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)=92.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.241 g/mol  logS: -1.52179  SlogP: -0.6279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038102  Sterimol/B1: 2.53708  Sterimol/B2: 2.95693  Sterimol/B3: 3.13951
  Sterimol/B4: 5.28814  Sterimol/L: 16.9682 
 
 Surface and Volume Properties
  Accessible surface: 484.782  Positive charged surface: 275.854  Negative charged surface: 208.928  Volume: 234.25
  Hydrophobic surface: 232.479  Hydrophilic surface: 252.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.