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


KEYORGANICS-ZINC03133064

MMsINC code: MMs02113282

Type: Neutral
Formula: C21H18F3NO
SMILES:   Fc1ccc(cc1)C(O)(CNCc1ccc(F)cc1)c1ccc(F)cc1
InChI:   InChI=1/C21H18F3NO/c22-18-7-1-15(2-8-18)13-25-14-21(26,16-3-9-19(23)10-4-16)17-5-11-20(24)12-6-17/h1-12,25-26H,13-14H2

Download   format file 
Drug Similarity  |  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)=100.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.375 g/mol  logS: -5.34358  SlogP: 4.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137017  Sterimol/B1: 2.34529  Sterimol/B2: 3.06928  Sterimol/B3: 4.59441
  Sterimol/B4: 8.31876  Sterimol/L: 16.7526 
 
 Surface and Volume Properties
  Accessible surface: 594.966  Positive charged surface: 307.574  Negative charged surface: 287.392  Volume: 328.75
  Hydrophobic surface: 554.961  Hydrophilic surface: 40.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.