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


NCID-ZINC04777940

 MMsINC code: MMs02405149
Type: Neutral
Formula: C7H7NO3
SMILES:   o1cccc1\C=C(/[N+](=O)[O-])\C
InChI:   InChI=1/C7H7NO3/c1-6(8(9)10)5-7-3-2-4-11-7/h2-5H,1H3/b6-5+

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)=30.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -2.44945  SlogP: 1.9171  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198477  Sterimol/B1: 2.02132  Sterimol/B2: 2.15682  Sterimol/B3: 2.46583
  Sterimol/B4: 5.07591  Sterimol/L: 11.2947 
 
 Surface and Volume Properties
  Accessible surface: 324.351  Positive charged surface: 141.489  Negative charged surface: 182.862  Volume: 137.875
  Hydrophobic surface: 243.173  Hydrophilic surface: 81.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.