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


ENAMINE-ZINC00043546

 MMsINC code: MMs01222420
Type: Neutral
Formula: C11H10N2O5
SMILES:   OC(=O)CNC(=O)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H10N2O5/c14-10(12-7-11(15)16)6-3-8-1-4-9(5-2-8)13(17)18/h1-6H,7H2,(H,12,14)(H,15,16)/b6-3+

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)=52.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.21 g/mol  logS: -2.8229  SlogP: 0.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00342108  Sterimol/B1: 2.37386  Sterimol/B2: 2.37625  Sterimol/B3: 2.55091
  Sterimol/B4: 5.40155  Sterimol/L: 17.1172 
 
 Surface and Volume Properties
  Accessible surface: 461.962  Positive charged surface: 214.586  Negative charged surface: 247.376  Volume: 215.5
  Hydrophobic surface: 222.817  Hydrophilic surface: 239.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01222421
ENAMINE-ZINC00043546