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


ALFAAESAR-ZINC04290201

 MMsINC code: MMs00024715
Type: Ionized
Formula: C5H6F3O2-
SMILES:   FC(F)(F)C(CC(=O)[O-])C
InChI:   InChI=1/C5H7F3O2/c1-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)/p-1/t3-/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)=9.48576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.095 g/mol  logS: -1.21528  SlogP: 0.7447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253416  Sterimol/B1: 2.0873  Sterimol/B2: 2.61927  Sterimol/B3: 3.34638
  Sterimol/B4: 4.95114  Sterimol/L: 9.17223 
 
 Surface and Volume Properties
  Accessible surface: 290.08  Positive charged surface: 109.219  Negative charged surface: 180.861  Volume: 115.625
  Hydrophobic surface: 85.3673  Hydrophilic surface: 204.7127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs00024714
ALFAAESAR-ZINC04290201