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


PUBCHEM-ZINC05828229

 MMsINC code: MMs03403780
Type: Neutral
Formula: C12H11NO4
SMILES:   OC(=O)\C=C(/C=C\c1ccc([N+](=O)[O-])cc1)\C
InChI:   InChI=1/C12H11NO4/c1-9(8-12(14)15)2-3-10-4-6-11(7-5-10)13(16)17/h2-8H,1H3,(H,14,15)/b3-2-,9-8+

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)=82.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -4.11345  SlogP: 2.6389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19944  Sterimol/B1: 2.20202  Sterimol/B2: 4.60382  Sterimol/B3: 4.9221
  Sterimol/B4: 4.98928  Sterimol/L: 11.9749 
 
 Surface and Volume Properties
  Accessible surface: 418.18  Positive charged surface: 199.918  Negative charged surface: 218.262  Volume: 209.75
  Hydrophobic surface: 253.402  Hydrophilic surface: 164.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03403781
PUBCHEM-ZINC05828229