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PUBCHEM-ZINC04787009

 MMsINC code: MMs03171223
Type: Neutral
Formula: C29H50O
SMILES:   O(CC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H50O/c1-7-30-23-15-17-28(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23-,24-,25+,26+,27+,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.718 g/mol  logS: -11.0093  SlogP: 8.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627157  Sterimol/B1: 3.28717  Sterimol/B2: 3.65599  Sterimol/B3: 5.32583
  Sterimol/B4: 6.78217  Sterimol/L: 22.5999 
 
 Surface and Volume Properties
  Accessible surface: 738.968  Positive charged surface: 561.97  Negative charged surface: 176.998  Volume: 465.25
  Hydrophobic surface: 614.081  Hydrophilic surface: 124.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.