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ANALYTICONDISCOVERY-ZINC04236683

 MMsINC code: MMs00032554
Type: Neutral
Formula: C23H40N2O6
SMILES:   O1CCN(CC1)C(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCCC)CC2)C
InChI:   InChI=1/C23H40N2O6/c1-4-9-24-21(29)31-19-7-8-22(2)16(14-20(28)25-10-12-30-13-11-25)17(27)5-6-18(22)23(19,3)15-26/h16-19,26-27H,4-15H2,1-3H3,(H,24,29)/t16-,17-,18+,19-,22+,23+/m1/s1

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Potential Energy
Epot(MMFF94)=186.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.581 g/mol  logS: -2.33088  SlogP: 1.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063139  Sterimol/B1: 2.63842  Sterimol/B2: 3.11487  Sterimol/B3: 4.78593
  Sterimol/B4: 7.8082  Sterimol/L: 21.5629 
 
 Surface and Volume Properties
  Accessible surface: 716.156  Positive charged surface: 576.568  Negative charged surface: 139.588  Volume: 425.375
  Hydrophobic surface: 514.761  Hydrophilic surface: 201.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.