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PUBCHEM-ZINC04556919

 MMsINC code: MMs03133694
Type: Neutral
Formula: C18H36O2
SMILES:   OC(=O)CCCCCCCCCCCCCC(CC)C
InChI:   InChI=1/C18H36O2/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=4.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.484 g/mol  logS: -7.52381  SlogP: 6.1884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013685  Sterimol/B1: 2.5244  Sterimol/B2: 3.14415  Sterimol/B3: 3.40124
  Sterimol/B4: 3.74388  Sterimol/L: 25.5987 
 
 Surface and Volume Properties
  Accessible surface: 663.61  Positive charged surface: 527.995  Negative charged surface: 135.616  Volume: 334.625
  Hydrophobic surface: 525.836  Hydrophilic surface: 137.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03133695
PUBCHEM-ZINC04556919