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PUBCHEM-ZINC05523936

 MMsINC code: MMs03296924
Type: Neutral
Formula: C18H30O3
SMILES:   O1C(\C=C\CCCCCCCC1=O)C(=O)CCCCCC
InChI:   InChI=1/C18H30O3/c1-2-3-4-10-13-16(19)17-14-11-8-6-5-7-9-12-15-18(20)21-17/h11,14,17H,2-10,12-13,15H2,1H3/b14-11+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=105.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.435 g/mol  logS: -5.59467  SlogP: 4.7382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376233  Sterimol/B1: 2.56262  Sterimol/B2: 4.09991  Sterimol/B3: 4.84407
  Sterimol/B4: 5.06642  Sterimol/L: 18.3742 
 
 Surface and Volume Properties
  Accessible surface: 585.935  Positive charged surface: 455.518  Negative charged surface: 130.417  Volume: 318.875
  Hydrophobic surface: 512.157  Hydrophilic surface: 73.778
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.