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PUBCHEM-ZINC03760019

 MMsINC code: MMs03073071
Type: Neutral
Formula: C20H18F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)C)c1CC(O)=O
InChI:   InChI=1/C20H18F3NO2/c1-11(2)13-5-8-17-15(9-13)16(10-18(25)26)19(24-17)12-3-6-14(7-4-12)20(21,22)23/h3-9,11,24H,10H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.363 g/mol  logS: -6.66174  SlogP: 5.91567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632424  Sterimol/B1: 2.4141  Sterimol/B2: 4.58983  Sterimol/B3: 5.00521
  Sterimol/B4: 5.79673  Sterimol/L: 16.928 
 
 Surface and Volume Properties
  Accessible surface: 594.283  Positive charged surface: 300.407  Negative charged surface: 290.019  Volume: 325.875
  Hydrophobic surface: 340.624  Hydrophilic surface: 253.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03073072
PUBCHEM-ZINC03760019