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


PUBCHEM-ZINC05427486

 MMsINC code: MMs03267373
Type: Neutral
Formula: C8H12F3NO
SMILES:   FC(F)(F)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C8H12F3NO/c1-6-2-4-12(5-3-6)7(13)8(9,10)11/h6H,2-5H2,1H3

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)=49.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.184 g/mol  logS: -2.00948  SlogP: 2.2271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140227  Sterimol/B1: 2.56166  Sterimol/B2: 3.18729  Sterimol/B3: 3.65636
  Sterimol/B4: 4.43667  Sterimol/L: 11.2026 
 
 Surface and Volume Properties
  Accessible surface: 357.703  Positive charged surface: 205.343  Negative charged surface: 152.361  Volume: 163.75
  Hydrophobic surface: 201.077  Hydrophilic surface: 156.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.