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PUBCHEM-ZINC03742318

 MMsINC code: MMs03067259
Type: Neutral
Formula: C19H16F3NO2
SMILES:   FC(F)(F)c1ccccc1-c1[nH]c2c(c1CC(O)=O)c(ccc2C)C
InChI:   InChI=1/C19H16F3NO2/c1-10-7-8-11(2)17-16(10)13(9-15(24)25)18(23-17)12-5-3-4-6-14(12)19(20,21)22/h3-8,23H,9H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.336 g/mol  logS: -5.79177  SlogP: 5.40911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161946  Sterimol/B1: 3.35756  Sterimol/B2: 3.67767  Sterimol/B3: 4.56001
  Sterimol/B4: 7.49786  Sterimol/L: 13.7756 
 
 Surface and Volume Properties
  Accessible surface: 531.85  Positive charged surface: 265.163  Negative charged surface: 264.467  Volume: 304.875
  Hydrophobic surface: 369.203  Hydrophilic surface: 162.647
 
 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


MMs03067260
PUBCHEM-ZINC03742318