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PUBCHEM-ZINC03746236

 MMsINC code: MMs03068321
Type: Neutral
Formula: C18H11F6NO3
SMILES:   FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(O)=O
InChI:   InChI=1/C18H11F6NO3/c19-17(20,21)10-3-1-2-9(6-10)16-13(8-15(26)27)12-7-11(28-18(22,23)24)4-5-14(12)25-16/h1-7,25H,8H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.278 g/mol  logS: -6.34671  SlogP: 6.11077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723455  Sterimol/B1: 2.16165  Sterimol/B2: 4.9448  Sterimol/B3: 5.23643
  Sterimol/B4: 5.32132  Sterimol/L: 16.8341 
 
 Surface and Volume Properties
  Accessible surface: 575.775  Positive charged surface: 207.244  Negative charged surface: 364.691  Volume: 303.125
  Hydrophobic surface: 245.993  Hydrophilic surface: 329.782
 
 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


MMs03068322
PUBCHEM-ZINC03746236