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PUBCHEM-ZINC06049892

 MMsINC code: MMs03514531
Type: Neutral
Formula: C16H29NO6
SMILES:   O1C(=CC(CC1OCCOCCO)C(C)C)C(=O)NCCOC
InChI:   InChI=1/C16H29NO6/c1-12(2)13-10-14(16(19)17-4-6-20-3)23-15(11-13)22-9-8-21-7-5-18/h10,12-13,15,18H,4-9,11H2,1-3H3,(H,17,19)/t13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=61.7013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.409 g/mol  logS: -2.23964  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490059  Sterimol/B1: 2.43314  Sterimol/B2: 2.85671  Sterimol/B3: 3.36719
  Sterimol/B4: 12.1316  Sterimol/L: 15.7766 
 
 Surface and Volume Properties
  Accessible surface: 662.867  Positive charged surface: 549.05  Negative charged surface: 113.817  Volume: 330.625
  Hydrophobic surface: 500.326  Hydrophilic surface: 162.541
 
 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.