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


PUBCHEM-ZINC06761054

 MMsINC code: MMs03854347
Type: Neutral
Formula: C5H9FO3
SMILES:   FC1COCC(O)C1O
InChI:   InChI=1/C5H9FO3/c6-3-1-9-2-4(7)5(3)8/h3-5,7-8H,1-2H2/t3-,4+,5+/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)=41.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.122 g/mol  logS: 0.19937  SlogP: -0.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213277  Sterimol/B1: 2.42288  Sterimol/B2: 2.7807  Sterimol/B3: 2.9308
  Sterimol/B4: 5.25471  Sterimol/L: 8.45536 
 
 Surface and Volume Properties
  Accessible surface: 284.652  Positive charged surface: 204.044  Negative charged surface: 80.6078  Volume: 113.875
  Hydrophobic surface: 143.225  Hydrophilic surface: 141.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.