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PUBCHEM-ZINC06564222

 MMsINC code: MMs03798361
Type: Neutral
Formula: C20H34N2O6
SMILES:   O1C(=CC(CC1OCCOCCO)C(C)C)C(=O)NCCCN1CCCC1=O
InChI:   InChI=1/C20H34N2O6/c1-15(2)16-13-17(28-19(14-16)27-12-11-26-10-9-23)20(25)21-6-4-8-22-7-3-5-18(22)24/h13,15-16,19,23H,3-12,14H2,1-2H3,(H,21,25)/t16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=54.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.5 g/mol  logS: -2.59788  SlogP: 1.0431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116182  Sterimol/B1: 2.58619  Sterimol/B2: 2.59985  Sterimol/B3: 6.50132
  Sterimol/B4: 9.31429  Sterimol/L: 18.3511 
 
 Surface and Volume Properties
  Accessible surface: 754.925  Positive charged surface: 601.308  Negative charged surface: 153.617  Volume: 396.5
  Hydrophobic surface: 565.605  Hydrophilic surface: 189.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.