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CHEMBRIDGE-ZINC01051436

 MMsINC code: MMs00653168
Type: Ionized
Formula: C22H18F3N2O3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.391 g/mol  logS: -5.49643  SlogP: 4.07297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108161  Sterimol/B1: 2.47939  Sterimol/B2: 2.71591  Sterimol/B3: 5.2786
  Sterimol/B4: 9.39762  Sterimol/L: 15.8472 
 
 Surface and Volume Properties
  Accessible surface: 629.856  Positive charged surface: 292.724  Negative charged surface: 337.132  Volume: 368.625
  Hydrophobic surface: 438.301  Hydrophilic surface: 191.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00653167
CHEMBRIDGE-ZINC01051436