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PUBCHEM-ZINC06761043

 MMsINC code: MMs03854331
Type: Neutral
Formula: C5H9FO3
SMILES:   FC1COCC(O)C1O
InChI:   InChI=1/C5H9FO3/c6-3-1-9-2-4(7)5(3)8/h3-5,7-8H,1-2H2/t3-,4+,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.122 g/mol  logS: 0.19937  SlogP: -0.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388222  Sterimol/B1: 2.63226  Sterimol/B2: 3.21725  Sterimol/B3: 3.61594
  Sterimol/B4: 4.50443  Sterimol/L: 7.83737 
 
 Surface and Volume Properties
  Accessible surface: 284.344  Positive charged surface: 216.499  Negative charged surface: 67.8453  Volume: 114.375
  Hydrophobic surface: 152.17  Hydrophilic surface: 132.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.