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


KEYORGANICS-ZINC04060851

 MMsINC code: MMs02120788
Type: Neutral
Formula: C14H15F6NO3
SMILES:   FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NCCC
InChI:   InChI=1/C14H15F6NO3/c1-2-5-21-12(22)10-6-9(23-7-13(15,16)17)3-4-11(10)24-8-14(18,19)20/h3-4,6H,2,5,7-8H2,1H3,(H,21,22)

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)=86.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.266 g/mol  logS: -4.32673  SlogP: 4.5484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287563  Sterimol/B1: 2.63452  Sterimol/B2: 2.64366  Sterimol/B3: 4.02912
  Sterimol/B4: 9.57834  Sterimol/L: 15.192 
 
 Surface and Volume Properties
  Accessible surface: 575.246  Positive charged surface: 269.473  Negative charged surface: 305.773  Volume: 278.5
  Hydrophobic surface: 290.293  Hydrophilic surface: 284.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.