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PUBCHEM-ZINC03645467

 MMsINC code: MMs03032656
Type: Neutral
Formula: C3H3FO2
SMILES:   FCC(=O)C=O
InChI:   InChI=1/C3H3FO2/c4-1-3(6)2-5/h2H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.053 g/mol  logS: -0.27813  SlogP: -0.2761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081083  Sterimol/B1: 2.37482  Sterimol/B2: 2.37529  Sterimol/B3: 2.54295
  Sterimol/B4: 3.71328  Sterimol/L: 7.94485 
 
 Surface and Volume Properties
  Accessible surface: 220.104  Positive charged surface: 116.423  Negative charged surface: 103.681  Volume: 71.375
  Hydrophobic surface: 58.3747  Hydrophilic surface: 161.7293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.