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PUBCHEM-ZINC05924446

 MMsINC code: MMs03445636
Type: Neutral
Formula: C30H50O
SMILES:   OC1CC2=CCC3C4CCC(C(CC(C(C(CC)C)=C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C30H50O/c1-8-19(2)22(5)20(3)17-21(4)26-11-12-27-25-10-9-23-18-24(31)13-15-29(23,6)28(25)14-16-30(26,27)7/h9,19-21,24-28,31H,5,8,10-18H2,1-4,6-7H3/t19-,20-,21+,24-,25+,26-,27-,28+,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -11.3452  SlogP: 8.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119813  Sterimol/B1: 2.17977  Sterimol/B2: 2.61432  Sterimol/B3: 6.52494
  Sterimol/B4: 7.51059  Sterimol/L: 17.5186 
 
 Surface and Volume Properties
  Accessible surface: 686.456  Positive charged surface: 496.409  Negative charged surface: 190.047  Volume: 477
  Hydrophobic surface: 514.213  Hydrophilic surface: 172.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.