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SIAL-ZINC04976050

 MMsINC code: MMs03926647
Type: Neutral
Formula: C16H28O3
SMILES:   O=C1CCCCCCCCCCCC1C(OCC)=O
InChI:   InChI=1/C16H28O3/c1-2-19-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15(14)17/h14H,2-13H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=78.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.397 g/mol  logS: -4.96981  SlogP: 4.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794893  Sterimol/B1: 2.5531  Sterimol/B2: 4.13128  Sterimol/B3: 4.67532
  Sterimol/B4: 5.96985  Sterimol/L: 15.0931 
 
 Surface and Volume Properties
  Accessible surface: 517.728  Positive charged surface: 384.994  Negative charged surface: 132.733  Volume: 290.875
  Hydrophobic surface: 440.399  Hydrophilic surface: 77.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.