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CHEMBRIDGE-ZINC01051436

 MMsINC code: MMs00653167
Type: Neutral
Formula: C22H19F3N2O3
SMILES:   FC(F)(F)c1cc(NC(=O)Cn2c(ccc2CCC(O)=O)-c2ccccc2)ccc1
InChI:   InChI=1/C22H19F3N2O3/c23-22(24,25)16-7-4-8-17(13-16)26-20(28)14-27-18(10-12-21(29)30)9-11-19(27)15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2,(H,26,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.399 g/mol  logS: -5.23598  SlogP: 5.40767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168302  Sterimol/B1: 2.45681  Sterimol/B2: 2.8125  Sterimol/B3: 5.63618
  Sterimol/B4: 12.6142  Sterimol/L: 13.5155 
 
 Surface and Volume Properties
  Accessible surface: 667.487  Positive charged surface: 321.642  Negative charged surface: 345.845  Volume: 366.5
  Hydrophobic surface: 434.48  Hydrophilic surface: 233.007
 
 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


MMs00653168
CHEMBRIDGE-ZINC01051436