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ACROSORGANICS-ZINC04243653

 MMsINC code: MMs00016816
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/h1-4,13H/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.119 g/mol  logS: -2.70425  SlogP: 2.8864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0192054  Sterimol/B1: 2.59096  Sterimol/B2: 2.61455  Sterimol/B3: 3.23072
  Sterimol/B4: 3.733  Sterimol/L: 11.7434 
 
 Surface and Volume Properties
  Accessible surface: 352.047  Positive charged surface: 123.669  Negative charged surface: 228.379  Volume: 152.5
  Hydrophobic surface: 189.201  Hydrophilic surface: 162.846
 
 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