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


PUBCHEM-ZINC01225623

 MMsINC code: MMs02790423
Type: Neutral
Formula: C10H6F6N2O4
SMILES:   FC(F)(F)C(NC(Oc1ccc([N+](=O)[O-])cc1)=O)C(F)(F)F
InChI:   InChI=1/C10H6F6N2O4/c11-9(12,13)7(10(14,15)16)17-8(19)22-6-3-1-5(2-4-6)18(20)21/h1-4,7H,(H,17,19)

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)=70.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.156 g/mol  logS: -4.52847  SlogP: 4.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058003  Sterimol/B1: 2.42525  Sterimol/B2: 3.11105  Sterimol/B3: 3.21849
  Sterimol/B4: 4.82761  Sterimol/L: 14.8497 
 
 Surface and Volume Properties
  Accessible surface: 468.649  Positive charged surface: 133.949  Negative charged surface: 334.701  Volume: 220
  Hydrophobic surface: 161.387  Hydrophilic surface: 307.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.