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PUBCHEM-ZINC05853700

 MMsINC code: MMs03418362
Type: Neutral
Formula: C30H48O
SMILES:   OCC12C(C3CCC4C(CCC5C(C=CCC45C)(C)C)(C)C3(CC1)C)C(CC2)C(C)=C
InChI:   InChI=1/C30H48O/c1-20(2)21-11-16-30(19-31)18-17-28(6)22(25(21)30)9-10-24-27(5)14-8-13-26(3,4)23(27)12-15-29(24,28)7/h8,13,21-25,31H,1,9-12,14-19H2,2-7H3/t21-,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)=208.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.713 g/mol  logS: -10.9891  SlogP: 7.8024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130325  Sterimol/B1: 2.60515  Sterimol/B2: 3.41568  Sterimol/B3: 5.36449
  Sterimol/B4: 7.28172  Sterimol/L: 15.945 
 
 Surface and Volume Properties
  Accessible surface: 641.805  Positive charged surface: 451.243  Negative charged surface: 190.562  Volume: 462.25
  Hydrophobic surface: 481.474  Hydrophilic surface: 160.331
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.