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


CHEMBRIDGE-ZINC02937193

 MMsINC code: MMs00742589
Type: Tautomer
Formula: C10H6F3NO4
SMILES:   FC(F)(F)C(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,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)=79.9514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.155 g/mol  logS: -3.77628  SlogP: 2.7189  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.016485  Sterimol/B1: 2.52681  Sterimol/B2: 2.63727  Sterimol/B3: 2.63986
  Sterimol/B4: 5.20534  Sterimol/L: 14.4937 
 
 Surface and Volume Properties
  Accessible surface: 414.482  Positive charged surface: 125.025  Negative charged surface: 289.457  Volume: 190.75
  Hydrophobic surface: 161.656  Hydrophilic surface: 252.826
 
 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:  
   
Parent related molecule:


MMs00742588
CHEMBRIDGE-ZINC02937193