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NCID-ZINC04706367

 MMsINC code: MMs02394995
Type: Neutral
Formula: C6H9FO3
SMILES:   FC1C(O)(CCOC1=O)C
InChI:   InChI=1/C6H9FO3/c1-6(9)2-3-10-5(8)4(6)7/h4,9H,2-3H2,1H3/t4-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.133 g/mol  logS: -0.79768  SlogP: 0.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344371  Sterimol/B1: 3.179  Sterimol/B2: 3.24107  Sterimol/B3: 3.57242
  Sterimol/B4: 4.59764  Sterimol/L: 8.09975 
 
 Surface and Volume Properties
  Accessible surface: 297.181  Positive charged surface: 182.377  Negative charged surface: 114.804  Volume: 127.25
  Hydrophobic surface: 147.963  Hydrophilic surface: 149.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.