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PUBCHEM-ZINC02045794

 MMsINC code: MMs02864796
Type: Neutral
Formula: C6H11FO3
SMILES:   FCC(O)CC(OCC)=O
InChI:   InChI=1/C6H11FO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.149 g/mol  logS: -0.32899  SlogP: 0.27  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0674116  Sterimol/B1: 2.55715  Sterimol/B2: 2.62393  Sterimol/B3: 2.97861
  Sterimol/B4: 3.6713  Sterimol/L: 12.3412 
 
 Surface and Volume Properties
  Accessible surface: 345.56  Positive charged surface: 236.454  Negative charged surface: 109.106  Volume: 138.625
  Hydrophobic surface: 208.293  Hydrophilic surface: 137.267
 
 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.