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


CHEMBRIDGE-ZINC03882984

 MMsINC code: MMs00756565
Type: Neutral
Formula: C9H10N2O5
SMILES:   OC(C(N)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O5/c10-7(9(13)14)8(12)5-3-1-2-4-6(5)11(15)16/h1-4,7-8,12H,10H2,(H,13,14)/t7-,8-/m1/s1

Download   format file 
Drug Similarity  |  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)=92.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -1.63333  SlogP: 0.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140397  Sterimol/B1: 2.53524  Sterimol/B2: 3.12174  Sterimol/B3: 3.77835
  Sterimol/B4: 6.66879  Sterimol/L: 11.7221 
 
 Surface and Volume Properties
  Accessible surface: 390.584  Positive charged surface: 203.088  Negative charged surface: 187.496  Volume: 187
  Hydrophobic surface: 153.463  Hydrophilic surface: 237.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00756566
CHEMBRIDGE-ZINC03882984