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PUBCHEM-ZINC06049979

 MMsINC code: MMs03514611
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-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6722 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: 0.112336  Sterimol/B1: 2.91321  Sterimol/B2: 2.9383  Sterimol/B3: 4.72997
  Sterimol/B4: 9.81709  Sterimol/L: 16.6198 
 
 Surface and Volume Properties
  Accessible surface: 661.458  Positive charged surface: 549.204  Negative charged surface: 112.254  Volume: 331
  Hydrophobic surface: 499.414  Hydrophilic surface: 162.044
 
 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.