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PUBCHEM-ZINC05160060

 MMsINC code: MMs03215797
Type: Neutral
Formula: C20H38N2O6
SMILES:   OC1C(O)C(NC1CCCCCCC(O)C(O)C1N(CCCC1)C(=O)C)CO
InChI:   InChI=1/C20H38N2O6/c1-13(24)22-11-7-6-9-16(22)20(28)17(25)10-5-3-2-4-8-14-18(26)19(27)15(12-23)21-14/h14-21,23,25-28H,2-12H2,1H3/t14-,15-,16-,17+,18-,19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=137.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.532 g/mol  logS: -1.15923  SlogP: -0.4957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465551  Sterimol/B1: 2.77485  Sterimol/B2: 2.87929  Sterimol/B3: 5.57489
  Sterimol/B4: 6.3135  Sterimol/L: 20.492 
 
 Surface and Volume Properties
  Accessible surface: 729.704  Positive charged surface: 578.232  Negative charged surface: 151.472  Volume: 397.75
  Hydrophobic surface: 496.123  Hydrophilic surface: 233.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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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Ions/Tautomers related molecules


MMs03215798
PUBCHEM-ZINC05160060