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


APOLLO-ZINC00161338

 MMsINC code: MMs00046166
Type: Neutral
Formula: C8H6FNO4
SMILES:   Fc1cc(OC(=O)C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C8H6FNO4/c1-5(11)14-8-4-6(9)2-3-7(8)10(12)13/h2-4H,1H3

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)=51.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.137 g/mol  logS: -2.82361  SlogP: 1.6592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472332  Sterimol/B1: 2.59385  Sterimol/B2: 3.12234  Sterimol/B3: 3.75804
  Sterimol/B4: 5.4491  Sterimol/L: 10.9292 
 
 Surface and Volume Properties
  Accessible surface: 354.685  Positive charged surface: 149.483  Negative charged surface: 205.202  Volume: 158.125
  Hydrophobic surface: 250.162  Hydrophilic surface: 104.523
 
 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.