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PUBCHEM-ZINC05230528

 MMsINC code: MMs03226164
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)=242.871 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: 0.0951727  Sterimol/B1: 3.36823  Sterimol/B2: 3.86547  Sterimol/B3: 4.37664
  Sterimol/B4: 8.41616  Sterimol/L: 17.4772 
 
 Surface and Volume Properties
  Accessible surface: 688.844  Positive charged surface: 536.364  Negative charged surface: 152.48  Volume: 455.625
  Hydrophobic surface: 552.282  Hydrophilic surface: 136.562
 
 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.