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


PUBCHEM-ZINC06565345

 MMsINC code: MMs03800171
Type: Tautomer
Formula: C16H19F3N2O2
SMILES:   FC(F)(F)C(=O)\C=C/NC(C(C)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C16H19F3N2O2/c1-10(2)14(20-9-8-13(22)16(17,18)19)15(23)21-12-6-4-11(3)5-7-12/h4-10,14,20H,1-3H3,(H,21,23)/b9-8-/t14-/m1/s1

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)=122.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.334 g/mol  logS: -4.24549  SlogP: 3.61272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0412898  Sterimol/B1: 2.92174  Sterimol/B2: 3.13008  Sterimol/B3: 4.41252
  Sterimol/B4: 7.11016  Sterimol/L: 16.0064 
 
 Surface and Volume Properties
  Accessible surface: 567.177  Positive charged surface: 285.568  Negative charged surface: 281.609  Volume: 296.75
  Hydrophobic surface: 362.344  Hydrophilic surface: 204.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03800170
PUBCHEM-ZINC06565345