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PUBCHEM-ZINC04097720

MMsINC code: MMs03090566

Type: Neutral
Formula: C30H50O
SMILES:   O=C1CCC2C(CCC3C4(CCC5(C(CC(CC5)(C)C)C4(CCC23C)C)C)C)(C)C1C
InChI:   InChI=1/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

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Potential Energy
Epot(MMFF94)=241.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -12.397  SlogP: 8.457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129645  Sterimol/B1: 2.2095  Sterimol/B2: 3.92133  Sterimol/B3: 5.56045
  Sterimol/B4: 5.88486  Sterimol/L: 16.6427 
 
 Surface and Volume Properties
  Accessible surface: 624.705  Positive charged surface: 438  Negative charged surface: 186.705  Volume: 461.5
  Hydrophobic surface: 479.381  Hydrophilic surface: 145.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.