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MAYBRIDGE-ZINC04325095

 MMsINC code: MMs02167148
Type: Ionized
Formula: C21H17F3N3O3-
SMILES:   FC(F)(F)c1nn(cc1)-c1ccc(NC(=O)CC(CC(=O)[O-])c2ccccc2)cc1
InChI:   InChI=1/C21H18F3N3O3/c22-21(23,24)18-10-11-27(26-18)17-8-6-16(7-9-17)25-19(28)12-15(13-20(29)30)14-4-2-1-3-5-14/h1-11,15H,12-13H2,(H,25,28)(H,29,30)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.379 g/mol  logS: -4.67441  SlogP: 3.455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352676  Sterimol/B1: 2.80246  Sterimol/B2: 3.31141  Sterimol/B3: 5.77775
  Sterimol/B4: 5.92731  Sterimol/L: 21.1741 
 
 Surface and Volume Properties
  Accessible surface: 672.591  Positive charged surface: 283.739  Negative charged surface: 388.851  Volume: 362.25
  Hydrophobic surface: 410.369  Hydrophilic surface: 262.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02167147
MAYBRIDGE-ZINC04325095