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


IBS-ZINC05248819

 MMsINC code: MMs01934672
Type: Neutral
Formula: C19H17F3N2O3
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1OC)-c1ccc(OCC)cc1O
InChI:   InChI=1/C19H17F3N2O3/c1-3-27-11-8-9-12(14(25)10-11)17-16(18(24-23-17)19(20,21)22)13-6-4-5-7-15(13)26-2/h4-10,25H,3H2,1-2H3,(H,23,24)

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)=108.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.35 g/mol  logS: -5.91797  SlogP: 5.1869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156028  Sterimol/B1: 4.68723  Sterimol/B2: 4.94643  Sterimol/B3: 5.21322
  Sterimol/B4: 6.4671  Sterimol/L: 15.4164 
 
 Surface and Volume Properties
  Accessible surface: 590.618  Positive charged surface: 364.202  Negative charged surface: 226.416  Volume: 324
  Hydrophobic surface: 374.589  Hydrophilic surface: 216.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.