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PUBCHEM-ZINC05527839

 MMsINC code: MMs03298447
Type: Neutral
Formula: C20H36N2O6
SMILES:   O1CCN(CC1)CC(OC(=O)CCCCC(OC(CN1CCOCC1)C)=O)C
InChI:   InChI=1/C20H36N2O6/c1-17(15-21-7-11-25-12-8-21)27-19(23)5-3-4-6-20(24)28-18(2)16-22-9-13-26-14-10-22/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=95.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.516 g/mol  logS: -1.60742  SlogP: 1.0746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042253  Sterimol/B1: 1.99869  Sterimol/B2: 2.77722  Sterimol/B3: 4.51681
  Sterimol/B4: 8.13026  Sterimol/L: 19.4579 
 
 Surface and Volume Properties
  Accessible surface: 753.119  Positive charged surface: 626.176  Negative charged surface: 126.943  Volume: 405.625
  Hydrophobic surface: 635.853  Hydrophilic surface: 117.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03298448
PUBCHEM-ZINC05527839