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PUBCHEM-ZINC05853924

 MMsINC code: MMs03418508
Type: Neutral
Formula: C15H27NO4
SMILES:   OC1C(O)C(N(C\C=C(/CC=C(C)C)\C)C1CO)CO
InChI:   InChI=1/C15H27NO4/c1-10(2)4-5-11(3)6-7-16-12(8-17)14(19)15(20)13(16)9-18/h4,6,12-15,17-20H,5,7-9H2,1-3H3/b11-6+/t12-,13+,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.384 g/mol  logS: -1.64263  SlogP: 0.0482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889257  Sterimol/B1: 3.32168  Sterimol/B2: 3.85865  Sterimol/B3: 3.88477
  Sterimol/B4: 5.545  Sterimol/L: 15.577 
 
 Surface and Volume Properties
  Accessible surface: 545.454  Positive charged surface: 433.123  Negative charged surface: 112.331  Volume: 294.25
  Hydrophobic surface: 369.659  Hydrophilic surface: 175.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03418509
PUBCHEM-ZINC05853924