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PUBCHEM-ZINC06020310

 MMsINC code: MMs03495371
Type: Neutral
Formula: C30H50O2
SMILES:   OC1CCC2(C(CCC3C2=CCC2(C4C(CCC23C)(C)C(CC4O)C(C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h11,18,20-25,31-32H,9-10,12-17H2,1-8H3/t20-,21+,22+,23-,24-,25+,27+,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -8.55521  SlogP: 6.9956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10893  Sterimol/B1: 3.66866  Sterimol/B2: 4.28193  Sterimol/B3: 4.52104
  Sterimol/B4: 4.71874  Sterimol/L: 17.8722 
 
 Surface and Volume Properties
  Accessible surface: 652.337  Positive charged surface: 476.793  Negative charged surface: 175.544  Volume: 470.375
  Hydrophobic surface: 458.466  Hydrophilic surface: 193.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.