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


ALFAAESAR-ZINC02168465

 MMsINC code: MMs00022710
Type: Neutral
Formula: C6H9F3O3
SMILES:   FC(F)(F)C(O)CC(OCC)=O
InChI:   InChI=1/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3/t4-/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)=29.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.129 g/mol  logS: -1.08829  SlogP: 1.2827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.072487  Sterimol/B1: 2.55878  Sterimol/B2: 2.69493  Sterimol/B3: 3.03325
  Sterimol/B4: 3.72523  Sterimol/L: 12.3498 
 
 Surface and Volume Properties
  Accessible surface: 352.532  Positive charged surface: 185.977  Negative charged surface: 166.554  Volume: 145
  Hydrophobic surface: 154.452  Hydrophilic surface: 198.08
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00022711
ALFAAESAR-ZINC02168465