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IBS-ZINC04870529

 MMsINC code: MMs01903282
Type: Ionized
Formula: C23H26FN2O4+
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)12-5-13-26-20(16-6-4-7-18(14-16)30-3)19(22(28)23(26)29)21(27)15-8-10-17(24)11-9-15/h4,6-11,14,19-20H,5,12-13H2,1-3H3/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -4.18157  SlogP: 1.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167653  Sterimol/B1: 4.87458  Sterimol/B2: 5.26638  Sterimol/B3: 5.50442
  Sterimol/B4: 6.38737  Sterimol/L: 17.1378 
 
 Surface and Volume Properties
  Accessible surface: 671.418  Positive charged surface: 465.628  Negative charged surface: 205.791  Volume: 398.875
  Hydrophobic surface: 508.709  Hydrophilic surface: 162.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01903273
IBS-ZINC04870529