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PUBCHEM-ZINC06036022

 MMsINC code: MMs03505772
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3C2=CCC2(C4CCC(C(C)C)C4(CCC23C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25+,27+,28-,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.8402  SlogP: 8.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866059  Sterimol/B1: 2.22317  Sterimol/B2: 3.83477  Sterimol/B3: 3.84454
  Sterimol/B4: 6.33512  Sterimol/L: 18.0876 
 
 Surface and Volume Properties
  Accessible surface: 643.405  Positive charged surface: 467.218  Negative charged surface: 176.187  Volume: 465.25
  Hydrophobic surface: 483.019  Hydrophilic surface: 160.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.