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


ASINEX-ZINC00276236

 MMsINC code: MMs00106066
Type: Neutral
Formula: C8H6F3NO3
SMILES:   FC(F)(F)C(O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H/t7-/m1/s1

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)=76.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.134 g/mol  logS: -3.02912  SlogP: 2.7059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939519  Sterimol/B1: 2.54049  Sterimol/B2: 2.85532  Sterimol/B3: 3.24133
  Sterimol/B4: 6.13909  Sterimol/L: 11.3066 
 
 Surface and Volume Properties
  Accessible surface: 360.584  Positive charged surface: 110.71  Negative charged surface: 249.873  Volume: 160.625
  Hydrophobic surface: 141.779  Hydrophilic surface: 218.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.