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PUBCHEM-ZINC05851382

 MMsINC code: MMs03416931
Type: Ionized
Formula: C7H8FO5-
SMILES:   FC1=CC(O)(CC(O)C1O)C(=O)[O-]
InChI:   InChI=1/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/p-1/t4-,5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=40.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.134 g/mol  logS: -0.48488  SlogP: -2.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186709  Sterimol/B1: 2.71488  Sterimol/B2: 3.4668  Sterimol/B3: 3.58987
  Sterimol/B4: 5.39564  Sterimol/L: 10.0885 
 
 Surface and Volume Properties
  Accessible surface: 331.925  Positive charged surface: 168.685  Negative charged surface: 163.24  Volume: 147.5
  Hydrophobic surface: 124.885  Hydrophilic surface: 207.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03416930
PUBCHEM-ZINC05851382