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PUBCHEM-ZINC06615959

 MMsINC code: MMs03821202
Type: Neutral
Formula: C28H46O2
SMILES:   O(C)C1CC2=CC(=O)C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H46O2/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(30-6)16-20(27)17-25(26)29/h17-19,21-24,26H,7-16H2,1-6H3/t19-,21-,22+,23-,24+,26+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -9.55791  SlogP: 7.2218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0704887  Sterimol/B1: 2.2571  Sterimol/B2: 3.28831  Sterimol/B3: 4.16863
  Sterimol/B4: 9.02765  Sterimol/L: 18.9709 
 
 Surface and Volume Properties
  Accessible surface: 700.069  Positive charged surface: 536.299  Negative charged surface: 163.77  Volume: 452.625
  Hydrophobic surface: 584.772  Hydrophilic surface: 115.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.