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


PUBCHEM-ZINC05974552

 MMsINC code: MMs03470252
Type: Neutral
Formula: C23H18F3NO2
SMILES:   FC(F)(F)C(OCc1ccccc1)(C#CC1CC1)C1=Cc2c(NC1=O)cccc2
InChI:   InChI=1/C23H18F3NO2/c24-23(25,26)22(13-12-16-10-11-16,29-15-17-6-2-1-3-7-17)19-14-18-8-4-5-9-20(18)27-21(19)28/h1-9,14,16H,10-11,15H2,(H,27,28)/t22-/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)=105.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.396 g/mol  logS: -7.39576  SlogP: 5.63971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189784  Sterimol/B1: 3.29218  Sterimol/B2: 3.60283  Sterimol/B3: 5.64197
  Sterimol/B4: 10.1989  Sterimol/L: 15.0877 
 
 Surface and Volume Properties
  Accessible surface: 650.88  Positive charged surface: 341.263  Negative charged surface: 309.616  Volume: 360.375
  Hydrophobic surface: 489.689  Hydrophilic surface: 161.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.