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PUBCHEM-ZINC03742319

 MMsINC code: MMs03067261
Type: Neutral
Formula: C19H16F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)-c1[nH]c2c(c1CC(O)=O)c(ccc2C)C
InChI:   InChI=1/C19H16F3NO2/c1-10-3-4-11(2)17-16(10)14(9-15(24)25)18(23-17)12-5-7-13(8-6-12)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)=82.5974 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: 0.0704072  Sterimol/B1: 2.91115  Sterimol/B2: 3.35104  Sterimol/B3: 4.10071
  Sterimol/B4: 7.75254  Sterimol/L: 14.7176 
 
 Surface and Volume Properties
  Accessible surface: 558.241  Positive charged surface: 259.172  Negative charged surface: 295.257  Volume: 305.875
  Hydrophobic surface: 357.798  Hydrophilic surface: 200.443
 
 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


MMs03067262
PUBCHEM-ZINC03742319