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PUBCHEM-ZINC06615458

 MMsINC code: MMs03820674
Type: Neutral
Formula: C20H34N2O6
SMILES:   O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NCCOCCO)C(C)(C)C
InChI:   InChI=1/C20H34N2O6/c1-20(2,3)16-14-28-18(25)8-6-4-5-7-15(19(26)22-16)13-17(24)21-9-11-27-12-10-23/h4-5,15-16,23H,6-14H2,1-3H3,(H,21,24)(H,22,26)/b5-4+/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=72.9487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.5 g/mol  logS: -1.15529  SlogP: 0.932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555443  Sterimol/B1: 2.46576  Sterimol/B2: 2.58177  Sterimol/B3: 4.22603
  Sterimol/B4: 9.46258  Sterimol/L: 18.4817 
 
 Surface and Volume Properties
  Accessible surface: 667.478  Positive charged surface: 516.585  Negative charged surface: 150.892  Volume: 394.5
  Hydrophobic surface: 481.083  Hydrophilic surface: 186.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.