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ACROSORGANICS-ZINC04243653

 MMsINC code: MMs00016817
Type: Tautomer
Formula: C8H5F3O3
SMILES:   FC(F)(F)C(=O)\C=C(\O)/c1occc1
InChI:   InChI=1/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.119 g/mol  logS: -2.70425  SlogP: 2.7298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896099  Sterimol/B1: 2.66664  Sterimol/B2: 3.07917  Sterimol/B3: 3.08894
  Sterimol/B4: 5.04193  Sterimol/L: 10.7934 
 
 Surface and Volume Properties
  Accessible surface: 353.931  Positive charged surface: 128.239  Negative charged surface: 225.692  Volume: 153.75
  Hydrophobic surface: 171.729  Hydrophilic surface: 182.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00016813
ACROSORGANICS-ZINC04243653