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PUBCHEM-ZINC05942173

 MMsINC code: MMs03454541
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/h1-4,8,12H/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.129 g/mol  logS: -2.14937  SlogP: 2.5892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0161101  Sterimol/B1: 2.63695  Sterimol/B2: 2.63918  Sterimol/B3: 3.55962
  Sterimol/B4: 3.64953  Sterimol/L: 11.9417 
 
 Surface and Volume Properties
  Accessible surface: 357.446  Positive charged surface: 147.758  Negative charged surface: 209.688  Volume: 152.375
  Hydrophobic surface: 198.056  Hydrophilic surface: 159.39
 
 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