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PUBCHEM-ZINC05599478

 MMsINC code: MMs03319508
Type: Neutral
Formula: C29H50O2
SMILES:   OC1CC(C(CCCC(C)C)C)C2(CCC3C(=CCC4CC(O)CCC34C)C12CC)C
InChI:   InChI=1/C29H50O2/c1-7-29-24-12-11-21-17-22(30)13-15-27(21,5)23(24)14-16-28(29,6)25(18-26(29)31)20(4)10-8-9-19(2)3/h12,19-23,25-26,30-31H,7-11,13-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -8.76893  SlogP: 7.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797879  Sterimol/B1: 2.63444  Sterimol/B2: 2.75839  Sterimol/B3: 5.9438
  Sterimol/B4: 6.39602  Sterimol/L: 21.2107 
 
 Surface and Volume Properties
  Accessible surface: 697.34  Positive charged surface: 532.478  Negative charged surface: 164.863  Volume: 465.625
  Hydrophobic surface: 522.665  Hydrophilic surface: 174.675
 
 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.