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CHEMDIV-ZINC06811630

 MMsINC code: MMs01039354
Type: Ionized
Formula: C27H40NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCCC1)c1ccccc1)CCCC
InChI:   InChI=1/C27H39NO2/c1-3-5-19-27(29,24-15-17-25(18-16-24)30-4-2)26(23-13-9-8-10-14-23)22-28-20-11-6-7-12-21-28/h8-10,13-18,26,29H,3-7,11-12,19-22H2,1-2H3/p+1/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.622 g/mol  logS: -5.62626  SlogP: 5.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131413  Sterimol/B1: 2.48475  Sterimol/B2: 3.8499  Sterimol/B3: 4.75238
  Sterimol/B4: 12.1233  Sterimol/L: 17.8434 
 
 Surface and Volume Properties
  Accessible surface: 734.278  Positive charged surface: 558.664  Negative charged surface: 175.614  Volume: 459.875
  Hydrophobic surface: 654.64  Hydrophilic surface: 79.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01039353
CHEMDIV-ZINC06811630