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


OAKWOOD-ZINC02040592

 MMsINC code: MMs02543302
Type: Neutral
Formula: C3H5FO2
SMILES:   FCC(OC)=O
InChI:   InChI=1/C3H5FO2/c1-6-3(5)2-4/h2H2,1H3

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)=14.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.069 g/mol  logS: -0.3224  SlogP: 0.1289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0811701  Sterimol/B1: 2.31105  Sterimol/B2: 2.37485  Sterimol/B3: 2.37527
  Sterimol/B4: 3.29464  Sterimol/L: 8.33489 
 
 Surface and Volume Properties
  Accessible surface: 239.957  Positive charged surface: 167.171  Negative charged surface: 72.7863  Volume: 79.375
  Hydrophobic surface: 134.56  Hydrophilic surface: 105.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.