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ALFAAESAR-ZINC05226598

 MMsINC code: MMs00025578
Type: Neutral
Formula: C28H46O2
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(CCCCC(C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H46O2/c1-19(2)8-6-7-9-21-11-13-25-24-12-10-22-18-23(30-20(3)29)14-16-28(22,5)26(24)15-17-27(21,25)4/h10,19,21,23-26H,6-9,11-18H2,1-5H3/t21-,23+,24-,25+,26-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -10.4398  SlogP: 7.7135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650676  Sterimol/B1: 2.32707  Sterimol/B2: 4.12405  Sterimol/B3: 4.18794
  Sterimol/B4: 7.52881  Sterimol/L: 21.9015 
 
 Surface and Volume Properties
  Accessible surface: 723.055  Positive charged surface: 540.362  Negative charged surface: 182.693  Volume: 454.125
  Hydrophobic surface: 607.778  Hydrophilic surface: 115.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.