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


PUBCHEM-ZINC05974554

 MMsINC code: MMs03470254
Type: Neutral
Formula: C22H16F3NO2
SMILES:   FC(F)(F)C(OCc1ccccc1)(C#Cc1ccccc1)C1=CC=CNC1=O
InChI:   InChI=1/C22H16F3NO2/c23-22(24,25)21(19-12-7-15-26-20(19)27,14-13-17-8-3-1-4-9-17)28-16-18-10-5-2-6-11-18/h1-12,15H,16H2,(H,26,27)/t21-/m0/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)=95.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.369 g/mol  logS: -6.3896  SlogP: 4.81221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146154  Sterimol/B1: 2.97599  Sterimol/B2: 3.40718  Sterimol/B3: 5.18976
  Sterimol/B4: 9.66637  Sterimol/L: 15.543 
 
 Surface and Volume Properties
  Accessible surface: 620.798  Positive charged surface: 290.397  Negative charged surface: 330.401  Volume: 345.125
  Hydrophobic surface: 493.858  Hydrophilic surface: 126.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.