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PUBCHEM-ZINC05453193

 MMsINC code: MMs03273515
Type: Neutral
Formula: C30H50O2
SMILES:   OC1CCC2(C(CC(=O)C3=C2CCC2(C)C3(CCC2C(CCCC(C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O2/c1-19(2)10-9-11-20(3)21-12-17-30(8)26-22(13-16-29(21,30)7)28(6)15-14-25(32)27(4,5)24(28)18-23(26)31/h19-21,24-25,32H,9-18H2,1-8H3/t20-,21-,24-,25+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -9.94667  SlogP: 7.738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784287  Sterimol/B1: 2.12701  Sterimol/B2: 3.85591  Sterimol/B3: 5.0967
  Sterimol/B4: 6.51309  Sterimol/L: 21.2642 
 
 Surface and Volume Properties
  Accessible surface: 711.122  Positive charged surface: 514.119  Negative charged surface: 197.003  Volume: 480.375
  Hydrophobic surface: 522.742  Hydrophilic surface: 188.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.