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PUBCHEM-ZINC05158745

 MMsINC code: MMs03214844
Type: Neutral
Formula: C30H52O2
SMILES:   OC1CCC2(C(CCC3(C2CCC2C3(CCC2C(O)(CCC=C(C)C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.744 g/mol  logS: -9.09614  SlogP: 7.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593334  Sterimol/B1: 2.83782  Sterimol/B2: 3.7996  Sterimol/B3: 3.81438
  Sterimol/B4: 6.52401  Sterimol/L: 20.9183 
 
 Surface and Volume Properties
  Accessible surface: 704.869  Positive charged surface: 503.22  Negative charged surface: 201.649  Volume: 483.875
  Hydrophobic surface: 547.289  Hydrophilic surface: 157.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.