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PUBCHEM-ZINC05453257

 MMsINC code: MMs03273544
Type: Neutral
Formula: C28H48O
SMILES:   OC1CC2=CCC3C4CCC(C(CCCC(C)C)(C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H48O/c1-19(2)8-7-15-26(3,4)25-12-11-23-22-10-9-20-18-21(29)13-16-27(20,5)24(22)14-17-28(23,25)6/h9,19,21-25,29H,7-8,10-18H2,1-6H3/t21-,22-,23-,24-,25+,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -10.8522  SlogP: 7.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490956  Sterimol/B1: 3.36057  Sterimol/B2: 3.8969  Sterimol/B3: 4.05277
  Sterimol/B4: 4.83396  Sterimol/L: 21.329 
 
 Surface and Volume Properties
  Accessible surface: 681.299  Positive charged surface: 508.27  Negative charged surface: 173.029  Volume: 443.125
  Hydrophobic surface: 529.96  Hydrophilic surface: 151.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.