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PUBCHEM-ZINC05758977

 MMsINC code: MMs03373085
Type: Neutral
Formula: C29H52OS
SMILES:   S(CCC(CCCC(CCCC(C)C)C)C)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C29H52OS/c1-21(2)13-11-14-22(3)15-12-16-23(4)17-18-31-24-19-25(28(5,6)7)27(30)26(20-24)29(8,9)10/h19-23,30H,11-18H2,1-10H3/t22-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=118.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.8 g/mol  logS: -12.1682  SlogP: 9.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025953  Sterimol/B1: 3.59755  Sterimol/B2: 4.38781  Sterimol/B3: 4.77373
  Sterimol/B4: 5.96862  Sterimol/L: 25.8615 
 
 Surface and Volume Properties
  Accessible surface: 860.751  Positive charged surface: 614.049  Negative charged surface: 246.701  Volume: 514.75
  Hydrophobic surface: 638.31  Hydrophilic surface: 222.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.