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PUBCHEM-ZINC03756850

 MMsINC code: MMs03071464
Type: Neutral
Formula: C20H16F3NO2
SMILES:   FC(F)(F)c1ccccc1-c1nc2c(cccc2C(C)C)c(c1)C(O)=O
InChI:   InChI=1/C20H16F3NO2/c1-11(2)12-7-5-8-13-15(19(25)26)10-17(24-18(12)13)14-6-3-4-9-16(14)20(21,22)23/h3-11H,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.347 g/mol  logS: -6.58546  SlogP: 6.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575308  Sterimol/B1: 2.37066  Sterimol/B2: 2.92448  Sterimol/B3: 4.87817
  Sterimol/B4: 9.38973  Sterimol/L: 13.3315 
 
 Surface and Volume Properties
  Accessible surface: 533.374  Positive charged surface: 265.409  Negative charged surface: 257.395  Volume: 314.25
  Hydrophobic surface: 344.307  Hydrophilic surface: 189.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071465
PUBCHEM-ZINC03756850