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


NCID-ZINC01757051

 MMsINC code: MMs02365207
Type: Neutral
Formula: C9H7NO3
SMILES:   O=C1CCc2c1cccc2[N+](=O)[O-]
InChI:   InChI=1/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2

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)=48.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -2.54581  SlogP: 1.72367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395437  Sterimol/B1: 2.37873  Sterimol/B2: 2.38138  Sterimol/B3: 2.88176
  Sterimol/B4: 6.42656  Sterimol/L: 9.36333 
 
 Surface and Volume Properties
  Accessible surface: 340.254  Positive charged surface: 160.718  Negative charged surface: 179.536  Volume: 153.375
  Hydrophobic surface: 219.106  Hydrophilic surface: 121.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.