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


APOLLO-ZINC03897607

 MMsINC code: MMs00056602
Type: Neutral
Formula: C8H7NO4
SMILES:   O1CCOc2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C8H7NO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2

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)=55.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.147 g/mol  logS: -2.42471  SlogP: 1.366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349813  Sterimol/B1: 2.8059  Sterimol/B2: 2.9782  Sterimol/B3: 3.04826
  Sterimol/B4: 4.9025  Sterimol/L: 11.4878 
 
 Surface and Volume Properties
  Accessible surface: 342.071  Positive charged surface: 191.828  Negative charged surface: 150.244  Volume: 151
  Hydrophobic surface: 238.872  Hydrophilic surface: 103.199
 
 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.