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


NCID-ZINC01681173

 MMsINC code: MMs02315157
Type: Neutral
Formula: C6H9FO3
SMILES:   FC1COC(=O)CC1(O)C
InChI:   InChI=1/C6H9FO3/c1-6(9)2-5(8)10-3-4(6)7/h4,9H,2-3H2,1H3/t4-,6+/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)=30.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.133 g/mol  logS: -0.47783  SlogP: 0.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323714  Sterimol/B1: 2.84805  Sterimol/B2: 3.55022  Sterimol/B3: 3.58461
  Sterimol/B4: 4.5295  Sterimol/L: 8.10161 
 
 Surface and Volume Properties
  Accessible surface: 295.028  Positive charged surface: 179.223  Negative charged surface: 115.805  Volume: 126.75
  Hydrophobic surface: 145.22  Hydrophilic surface: 149.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.