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PUBCHEM-ZINC06468449

 MMsINC code: MMs03750070
Type: Neutral
Formula: C29H50O
SMILES:   OC1CCC2(C(CC=C3C2CCC2(C)C3(CCC2C(CCCC(C)C)C)C)C1C)C
InChI:   InChI=1/C29H50O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h12,19-24,26,30H,8-11,13-18H2,1-7H3/t20-,21-,22+,23+,24-,26+,27+,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.718 g/mol  logS: -10.7405  SlogP: 8.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954605  Sterimol/B1: 4.04608  Sterimol/B2: 4.34062  Sterimol/B3: 4.88215
  Sterimol/B4: 6.56161  Sterimol/L: 17.8295 
 
 Surface and Volume Properties
  Accessible surface: 690.932  Positive charged surface: 515.355  Negative charged surface: 175.577  Volume: 462.25
  Hydrophobic surface: 523.093  Hydrophilic surface: 167.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.