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PUBCHEM-ZINC05942173

 MMsINC code: MMs03454542
Type: Tautomer
Formula: C8H6F2O3
SMILES:   FC(F)C(=O)\C=C(\O)/c1occc1
InChI:   InChI=1/C8H6F2O3/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-4,8,11H/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.129 g/mol  logS: -2.14937  SlogP: 2.4326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845402  Sterimol/B1: 2.55536  Sterimol/B2: 3.10447  Sterimol/B3: 3.17513
  Sterimol/B4: 5.03074  Sterimol/L: 10.7706 
 
 Surface and Volume Properties
  Accessible surface: 347.477  Positive charged surface: 159.262  Negative charged surface: 188.215  Volume: 151.125
  Hydrophobic surface: 194.355  Hydrophilic surface: 153.122
 
 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:


MMs03454538
PUBCHEM-ZINC05942173