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ANALYTICONDISCOVERY-ZINC04236952

 MMsINC code: MMs00032788
Type: Ionized
Formula: C25H37N2O6+
SMILES:   O1C2CCC3(C(CCC(O)C3CC(=O)NCc3cc4OCOc4cc3)C2(COC1C[NH3+])C)C
InChI:   InChI=1/C25H36N2O6/c1-24-8-7-21-25(2,13-30-23(11-26)33-21)20(24)6-4-17(28)16(24)10-22(29)27-12-15-3-5-18-19(9-15)32-14-31-18/h3,5,9,16-17,20-21,23,28H,4,6-8,10-14,26H2,1-2H3,(H,27,29)/p+1/t16-,17-,20+,21-,23-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.579 g/mol  logS: -3.27438  SlogP: 1.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676499  Sterimol/B1: 3.50926  Sterimol/B2: 3.94921  Sterimol/B3: 5.54164
  Sterimol/B4: 5.81498  Sterimol/L: 21.9994 
 
 Surface and Volume Properties
  Accessible surface: 733.853  Positive charged surface: 565.52  Negative charged surface: 168.333  Volume: 448.875
  Hydrophobic surface: 494.674  Hydrophilic surface: 239.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00032787
ANALYTICONDISCOVERY-ZINC04236952