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


PUBCHEM-ZINC00301746

 MMsINC code: MMs02651872
Type: Neutral
Formula: C17H9F4NO2
SMILES:   Fc1cc(ccc1)C=1OC(=O)/C(/N=1)=C\c1ccccc1C(F)(F)F
InChI:   InChI=1/C17H9F4NO2/c18-12-6-3-5-11(8-12)15-22-14(16(23)24-15)9-10-4-1-2-7-13(10)17(19,20)21/h1-9H/b14-9+

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)=89.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.256 g/mol  logS: -6.40854  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275862  Sterimol/B1: 2.2049  Sterimol/B2: 2.51226  Sterimol/B3: 3.79067
  Sterimol/B4: 6.37816  Sterimol/L: 16.193 
 
 Surface and Volume Properties
  Accessible surface: 512.02  Positive charged surface: 210.537  Negative charged surface: 301.482  Volume: 269.375
  Hydrophobic surface: 355.936  Hydrophilic surface: 156.084
 
 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.