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ALFAAESAR-ZINC04807226

 MMsINC code: MMs00025099
Type: Tautomer
Formula: C21H36O2
SMILES:   O=C(\C=C(/O)\C1(CCC(C)C1(C)C)C)C1(CCC(C)C1(C)C)C
InChI:   InChI=1/C21H36O2/c1-14-9-11-20(7,18(14,3)4)16(22)13-17(23)21(8)12-10-15(2)19(21,5)6/h13-15,22H,9-12H2,1-8H3/b16-13-/t14-,15+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.517 g/mol  logS: -6.27525  SlogP: 5.9222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16619  Sterimol/B1: 2.97885  Sterimol/B2: 3.33791  Sterimol/B3: 4.96637
  Sterimol/B4: 5.86855  Sterimol/L: 14.3974 
 
 Surface and Volume Properties
  Accessible surface: 547.398  Positive charged surface: 374.948  Negative charged surface: 172.45  Volume: 351
  Hydrophobic surface: 388.797  Hydrophilic surface: 158.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00025097
ALFAAESAR-ZINC04807226