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PUBCHEM-ZINC05964265

 MMsINC code: MMs03464654
Type: Neutral
Formula: C30H52O
SMILES:   OCCCC(C(=C(C)C)CC\C(=C/CCC=1C2CC(CCC2(CCC=1C)C)(C)C)\C)C
InChI:   InChI=1/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11-/t24-,28+,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.745 g/mol  logS: -10.4606  SlogP: 9.181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861045  Sterimol/B1: 2.37292  Sterimol/B2: 4.83584  Sterimol/B3: 6.42951
  Sterimol/B4: 7.00513  Sterimol/L: 20.9308 
 
 Surface and Volume Properties
  Accessible surface: 759.596  Positive charged surface: 567.259  Negative charged surface: 192.336  Volume: 495.75
  Hydrophobic surface: 634.058  Hydrophilic surface: 125.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.