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PUBCHEM-ZINC05434606

 MMsINC code: MMs03269113
Type: Neutral
Formula: C16H31NO3
SMILES:   OC(C(CO)(C)C)C(=O)NCCCCC1CCCCC1
InChI:   InChI=1/C16H31NO3/c1-16(2,12-18)14(19)15(20)17-11-7-6-10-13-8-4-3-5-9-13/h13-14,18-19H,3-12H2,1-2H3,(H,17,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=49.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.428 g/mol  logS: -3.99682  SlogP: 2.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609233  Sterimol/B1: 2.44213  Sterimol/B2: 3.16505  Sterimol/B3: 4.94039
  Sterimol/B4: 5.64456  Sterimol/L: 17.6023 
 
 Surface and Volume Properties
  Accessible surface: 568.628  Positive charged surface: 437.395  Negative charged surface: 131.232  Volume: 306.25
  Hydrophobic surface: 422.248  Hydrophilic surface: 146.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.