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OAKWOOD-ZINC04243658

 MMsINC code: MMs02548856
Type: Tautomer
Formula: C13H13F3O2
SMILES:   FC(F)(F)/C(/O)=C\C(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H13F3O2/c1-8(2)9-3-5-10(6-4-9)11(17)7-12(18)13(14,15)16/h3-8,18H,1-2H3/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.239 g/mol  logS: -4.45704  SlogP: 4.4168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539862  Sterimol/B1: 2.40486  Sterimol/B2: 3.21709  Sterimol/B3: 4.48571
  Sterimol/B4: 4.83839  Sterimol/L: 14.4727 
 
 Surface and Volume Properties
  Accessible surface: 451.219  Positive charged surface: 215.081  Negative charged surface: 236.139  Volume: 225.875
  Hydrophobic surface: 257.852  Hydrophilic surface: 193.367
 
 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:


MMs02548853
OAKWOOD-ZINC04243658