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PUBCHEM-ZINC05828189

 MMsINC code: MMs03403744
Type: Neutral
Formula: C6H9FO6
SMILES:   FC1(OC(O)C(O)C(O)C1O)C=O
InChI:   InChI=1/C6H9FO6/c7-6(1-8)4(11)2(9)3(10)5(12)13-6/h1-5,9-12H/t2-,3+,4+,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=74.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.13 g/mol  logS: 0.63521  SlogP: -2.2977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.307256  Sterimol/B1: 2.8706  Sterimol/B2: 3.29369  Sterimol/B3: 3.71315
  Sterimol/B4: 4.31069  Sterimol/L: 9.80751 
 
 Surface and Volume Properties
  Accessible surface: 321.956  Positive charged surface: 214.621  Negative charged surface: 107.335  Volume: 146.75
  Hydrophobic surface: 84.95  Hydrophilic surface: 237.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03403745
PUBCHEM-ZINC05828189