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ANALYTICONDISCOVERY-ZINC04222884

 MMsINC code: MMs00031384
Type: Neutral
Formula: C22H22F3N3O5
SMILES:   FC(F)(F)c1cc(NC(OC2C3OCC(NC(=O)NCc4ccccc4)C3OC2)=O)ccc1
InChI:   InChI=1/C22H22F3N3O5/c23-22(24,25)14-7-4-8-15(9-14)27-21(30)33-17-12-32-18-16(11-31-19(17)18)28-20(29)26-10-13-5-2-1-3-6-13/h1-9,16-19H,10-12H2,(H,27,30)(H2,26,28,29)/t16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=84.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.428 g/mol  logS: -5.08499  SlogP: 3.866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252165  Sterimol/B1: 2.13731  Sterimol/B2: 3.8707  Sterimol/B3: 5.01401
  Sterimol/B4: 5.32297  Sterimol/L: 24.5667 
 
 Surface and Volume Properties
  Accessible surface: 756.95  Positive charged surface: 439.962  Negative charged surface: 316.987  Volume: 398.625
  Hydrophobic surface: 501.881  Hydrophilic surface: 255.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.