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


PUBCHEM-ZINC06228663

 MMsINC code: MMs03623713
Type: Neutral
Formula: C12H12N2O5
SMILES:   O(C(=O)CNC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H12N2O5/c1-19-12(16)8-13-11(15)7-4-9-2-5-10(6-3-9)14(17)18/h2-7H,8H2,1H3,(H,13,15)/b7-4+

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)=61.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.237 g/mol  logS: -3.23523  SlogP: 0.8972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00496805  Sterimol/B1: 2.37513  Sterimol/B2: 2.37533  Sterimol/B3: 3.3178
  Sterimol/B4: 4.93558  Sterimol/L: 18.6697 
 
 Surface and Volume Properties
  Accessible surface: 501.798  Positive charged surface: 271.161  Negative charged surface: 230.637  Volume: 235.875
  Hydrophobic surface: 316.426  Hydrophilic surface: 185.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.