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PUBCHEM-ZINC05230419

 MMsINC code: MMs03226111
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.432 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: 0.0990009  Sterimol/B1: 3.78146  Sterimol/B2: 4.12051  Sterimol/B3: 4.97526
  Sterimol/B4: 6.49899  Sterimol/L: 19.1699 
 
 Surface and Volume Properties
  Accessible surface: 696.117  Positive charged surface: 536.335  Negative charged surface: 159.782  Volume: 455.75
  Hydrophobic surface: 554.058  Hydrophilic surface: 142.059
 
 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.