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PUBCHEM-ZINC02046331

 MMsINC code: MMs02864951
Type: Neutral
Formula: C3H7FO2
SMILES:   FCC(O)CO
InChI:   InChI=1/C3H7FO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.085 g/mol  logS: 0.49085  SlogP: -0.6909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217304  Sterimol/B1: 2.53623  Sterimol/B2: 2.66194  Sterimol/B3: 3.22474
  Sterimol/B4: 3.75458  Sterimol/L: 8.43363 
 
 Surface and Volume Properties
  Accessible surface: 245.633  Positive charged surface: 167.862  Negative charged surface: 77.7708  Volume: 82.625
  Hydrophobic surface: 109.23  Hydrophilic surface: 136.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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
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Ions/Tautomers related molecules: no related molecules available.