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PUBCHEM-ZINC03756605

 MMsINC code: MMs03071252
Type: Neutral
Formula: C18H9F6NO2
SMILES:   FC(F)(F)c1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C18H9F6NO2/c19-17(20,21)10-6-4-9(5-7-10)14-8-12(16(26)27)11-2-1-3-13(15(11)25-14)18(22,23)24/h1-8H,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.263 g/mol  logS: -6.4511  SlogP: 6.2606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116427  Sterimol/B1: 2.65193  Sterimol/B2: 2.81323  Sterimol/B3: 5.20073
  Sterimol/B4: 6.88297  Sterimol/L: 15.2445 
 
 Surface and Volume Properties
  Accessible surface: 543.693  Positive charged surface: 177.244  Negative charged surface: 355.378  Volume: 289.875
  Hydrophobic surface: 244.481  Hydrophilic surface: 299.212
 
 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


MMs03071253
PUBCHEM-ZINC03756605