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OAKWOOD-ZINC04243658

 MMsINC code: MMs02548854
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/h3-8,17H,1-2H3/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.239 g/mol  logS: -4.45704  SlogP: 4.2602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555187  Sterimol/B1: 2.36955  Sterimol/B2: 3.04278  Sterimol/B3: 4.87849
  Sterimol/B4: 4.91855  Sterimol/L: 14.6435 
 
 Surface and Volume Properties
  Accessible surface: 453.937  Positive charged surface: 212.985  Negative charged surface: 240.953  Volume: 225.5
  Hydrophobic surface: 246.464  Hydrophilic surface: 207.473
 
 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