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PUBCHEM-ZINC05957976

 MMsINC code: MMs03460797
Type: Ionized
Formula: C21H26NO4+
SMILES:   O(C)c1cc(c2c(c3c(ccc(OC)c3OC)cc2)c1O)CC[NH+](C)C
InChI:   InChI=1/C21H25NO4/c1-22(2)11-10-14-12-17(25-4)20(23)19-15(14)8-6-13-7-9-16(24-3)21(26-5)18(13)19/h6-9,12,23H,10-11H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.442 g/mol  logS: -4.83836  SlogP: 2.41137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489368  Sterimol/B1: 2.69312  Sterimol/B2: 3.01083  Sterimol/B3: 4.16973
  Sterimol/B4: 9.52335  Sterimol/L: 17.6713 
 
 Surface and Volume Properties
  Accessible surface: 634.286  Positive charged surface: 514.856  Negative charged surface: 100.929  Volume: 360.625
  Hydrophobic surface: 544.225  Hydrophilic surface: 90.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03460796
PUBCHEM-ZINC05957976