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PUBCHEM-ZINC03746233

 MMsINC code: MMs03068317
Type: Neutral
Formula: C19H16F3NO3
SMILES:   FC(F)(F)Oc1cc2c([nH]c(-c3cc(ccc3C)C)c2CC(O)=O)cc1
InChI:   InChI=1/C19H16F3NO3/c1-10-3-4-11(2)13(7-10)18-15(9-17(24)25)14-8-12(26-19(20,21)22)5-6-16(14)23-18/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)=77.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.335 g/mol  logS: -6.238  SlogP: 5.39731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14253  Sterimol/B1: 2.75384  Sterimol/B2: 2.79795  Sterimol/B3: 6.40485
  Sterimol/B4: 7.03224  Sterimol/L: 16.4779 
 
 Surface and Volume Properties
  Accessible surface: 575.221  Positive charged surface: 281.781  Negative charged surface: 289.836  Volume: 314.25
  Hydrophobic surface: 351.062  Hydrophilic surface: 224.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03068318
PUBCHEM-ZINC03746233