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


PUBCHEM-ZINC02035650

 MMsINC code: MMs02861125
Type: Ionized
Formula: C5H5FO4-2
SMILES:   FC(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C5H7FO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)/p-2/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)=35.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.089 g/mol  logS: -0.5105  SlogP: -1.9756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868914  Sterimol/B1: 2.41039  Sterimol/B2: 2.64187  Sterimol/B3: 2.96257
  Sterimol/B4: 3.09728  Sterimol/L: 10.8281 
 
 Surface and Volume Properties
  Accessible surface: 296.602  Positive charged surface: 122.891  Negative charged surface: 173.711  Volume: 112.375
  Hydrophobic surface: 79.2285  Hydrophilic surface: 217.3735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02861124
PUBCHEM-ZINC02035650