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PUBCHEM-ZINC02000299

 MMsINC code: MMs02842624
Type: Neutral
Formula: C5H9FO3
SMILES:   FCCC(O)C(OC)=O
InChI:   InChI=1/C5H9FO3/c1-9-5(8)4(7)2-3-6/h4,7H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.122 g/mol  logS: -0.32163  SlogP: -0.1201  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0945261  Sterimol/B1: 2.47449  Sterimol/B2: 2.88235  Sterimol/B3: 3.04267
  Sterimol/B4: 4.13834  Sterimol/L: 9.9678 
 
 Surface and Volume Properties
  Accessible surface: 310.92  Positive charged surface: 221.179  Negative charged surface: 89.741  Volume: 121.125
  Hydrophobic surface: 193.995  Hydrophilic surface: 116.925
 
 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.