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PUBCHEM-ZINC05113958

 MMsINC code: MMs03202046
Type: Neutral
Formula: C7H9FO7
SMILES:   FC(C(O)(CCC(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C7H9FO7/c8-4(5(11)12)7(15,6(13)14)2-1-3(9)10/h4,15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t4-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.4494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.14 g/mol  logS: 0.2171  SlogP: -0.4905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133931  Sterimol/B1: 2.90167  Sterimol/B2: 3.49298  Sterimol/B3: 3.73094
  Sterimol/B4: 4.24666  Sterimol/L: 12.6922 
 
 Surface and Volume Properties
  Accessible surface: 379.882  Positive charged surface: 203.903  Negative charged surface: 175.979  Volume: 168.75
  Hydrophobic surface: 62.3987  Hydrophilic surface: 317.4833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs03202047
PUBCHEM-ZINC05113958