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PUBCHEM-ZINC05134253

 MMsINC code: MMs03209211
Type: Neutral
Formula: C6H9FO3
SMILES:   FCC1(O)CC(OCC1)=O
InChI:   InChI=1/C6H9FO3/c7-4-6(9)1-2-10-5(8)3-6/h9H,1-4H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.133 g/mol  logS: -0.35239  SlogP: 0.024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.315908  Sterimol/B1: 2.41063  Sterimol/B2: 2.84981  Sterimol/B3: 3.61304
  Sterimol/B4: 5.49035  Sterimol/L: 8.38127 
 
 Surface and Volume Properties
  Accessible surface: 294.12  Positive charged surface: 190.887  Negative charged surface: 103.232  Volume: 126.125
  Hydrophobic surface: 167.596  Hydrophilic surface: 126.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.