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CHEMDIV-ZINC01463117

 MMsINC code: MMs00866387
Type: Ionized
Formula: C26H36NO4+
SMILES:   O1CC[NH+](CC1)C(c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1cc2OCOc2cc
1
InChI:   InChI=1/C26H35NO4/c1-25(2,3)19-13-18(14-20(24(19)28)26(4,5)6)23(27-9-11-29-12-10-27)17-7-8-21-22(15-17)31-16-30-21/h7-8,13-15,23,28H,9-12,16H2,1-6H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -6.29673  SlogP: 3.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389923  Sterimol/B1: 2.80257  Sterimol/B2: 2.87137  Sterimol/B3: 7.45831
  Sterimol/B4: 8.87259  Sterimol/L: 14.1759 
 
 Surface and Volume Properties
  Accessible surface: 716.949  Positive charged surface: 542.168  Negative charged surface: 174.781  Volume: 442
  Hydrophobic surface: 540.468  Hydrophilic surface: 176.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00866386
CHEMDIV-ZINC01463117