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PUBCHEM-ZINC05131928

 MMsINC code: MMs03206858
Type: Ionized
Formula: C6H5F6O3-
SMILES:   FC(F)(F)C(C(O)CC(=O)[O-])C(F)(F)F
InChI:   InChI=1/C6H6F6O3/c7-5(8,9)4(6(10,11)12)2(13)1-3(14)15/h2,4,13H,1H2,(H,14,15)/p-1/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-23.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.091 g/mol  logS: -1.76852  SlogP: 1.0679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215079  Sterimol/B1: 2.57161  Sterimol/B2: 3.2551  Sterimol/B3: 3.59336
  Sterimol/B4: 4.14941  Sterimol/L: 10.3274 
 
 Surface and Volume Properties
  Accessible surface: 330.478  Positive charged surface: 90.86  Negative charged surface: 239.618  Volume: 143.625
  Hydrophobic surface: 50.853  Hydrophilic surface: 279.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03206857
PUBCHEM-ZINC05131928