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


APOLLO-ZINC02379402

 MMsINC code: MMs00051505
Type: Neutral
Formula: C5H9FO2
SMILES:   FC(C(OCC)=O)C
InChI:   InChI=1/C5H9FO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3/t4-/m1/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)=15.5098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.123 g/mol  logS: -0.97682  SlogP: 1.3274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885119  Sterimol/B1: 2.68366  Sterimol/B2: 2.70454  Sterimol/B3: 3.33273
  Sterimol/B4: 3.47237  Sterimol/L: 10.7225 
 
 Surface and Volume Properties
  Accessible surface: 304.185  Positive charged surface: 193.439  Negative charged surface: 110.746  Volume: 114.625
  Hydrophobic surface: 181.414  Hydrophilic surface: 122.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.