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PUBCHEM-ZINC05758670

 MMsINC code: MMs03372983
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-/m1/s1

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Potential Energy
Epot(MMFF94)=118.865 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: 0.023194  Sterimol/B1: 2.73824  Sterimol/B2: 4.69942  Sterimol/B3: 4.97497
  Sterimol/B4: 6.07574  Sterimol/L: 25.7803 
 
 Surface and Volume Properties
  Accessible surface: 854.315  Positive charged surface: 610.083  Negative charged surface: 244.232  Volume: 514.5
  Hydrophobic surface: 635.489  Hydrophilic surface: 218.826
 
 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.