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FDA-ZINC00538505

 MMsINC code: MMs01725186
Type: Ionized
Formula: C22H24F4NO2+
SMILES:   Fc1ccc(cc1)C(=O)CCC[NH+]1CCC(O)(CC1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.431 g/mol  logS: -5.11625  SlogP: 3.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219785  Sterimol/B1: 2.53895  Sterimol/B2: 2.80496  Sterimol/B3: 3.82874
  Sterimol/B4: 6.0687  Sterimol/L: 22.0604 
 
 Surface and Volume Properties
  Accessible surface: 669.817  Positive charged surface: 369.157  Negative charged surface: 300.66  Volume: 372.75
  Hydrophobic surface: 485.484  Hydrophilic surface: 184.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01725185
FDA-ZINC00538505