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PUBCHEM-ZINC05230594

 MMsINC code: MMs03226190
Type: Neutral
Formula: C28H48O2
SMILES:   O(C)C1C2C3CCC(C(CCCC(C)C)C)C3(CCC2C2(C(CC(O)CC2)=C1)C)C
InChI:   InChI=1/C28H48O2/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)27(4)14-12-21(29)16-20(27)17-25(26)30-6/h17-19,21-26,29H,7-16H2,1-6H3/t19-,21-,22+,23-,24+,25+,26+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.69 g/mol  logS: -9.34387  SlogP: 7.0136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887712  Sterimol/B1: 2.58997  Sterimol/B2: 3.66781  Sterimol/B3: 4.03721
  Sterimol/B4: 8.86673  Sterimol/L: 18.2921 
 
 Surface and Volume Properties
  Accessible surface: 697.646  Positive charged surface: 543.928  Negative charged surface: 153.718  Volume: 455.875
  Hydrophobic surface: 557.476  Hydrophilic surface: 140.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.