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PUBCHEM-ZINC05113924

 MMsINC code: MMs03202014
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-/m1/s1

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Potential Energy
Epot(MMFF94)=28.6811 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: 0.132337  Sterimol/B1: 2.90946  Sterimol/B2: 3.48081  Sterimol/B3: 3.67842
  Sterimol/B4: 4.24954  Sterimol/L: 12.7004 
 
 Surface and Volume Properties
  Accessible surface: 375.745  Positive charged surface: 200.963  Negative charged surface: 174.781  Volume: 167.625
  Hydrophobic surface: 60.8675  Hydrophilic surface: 314.8775
 
 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


MMs03202015
PUBCHEM-ZINC05113924