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


NCID-ZINC01562450

 MMsINC code: MMs02224422
Type: Neutral
Formula: C8H5NO4
SMILES:   O=C(C=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H5NO4/c10-5-8(11)6-2-1-3-7(4-6)9(12)13/h1-5H

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)=60.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.131 g/mol  logS: -2.51257  SlogP: 0.9764  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.51158e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09883  Sterimol/B3: 2.56473
  Sterimol/B4: 5.85835  Sterimol/L: 11.9119 
 
 Surface and Volume Properties
  Accessible surface: 336.677  Positive charged surface: 127.784  Negative charged surface: 208.892  Volume: 148.5
  Hydrophobic surface: 148.481  Hydrophilic surface: 188.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.