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ALFAAESAR-ZINC04807202

 MMsINC code: MMs00025090
Type: Tautomer
Formula: C21H36O2
SMILES:   O=C(CC(=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/h14-15H,9-13H2,1-8H3/t14-,15-,20-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.517 g/mol  logS: -6.30862  SlogP: 5.4395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151986  Sterimol/B1: 2.77551  Sterimol/B2: 3.11796  Sterimol/B3: 4.69084
  Sterimol/B4: 5.66847  Sterimol/L: 15.07 
 
 Surface and Volume Properties
  Accessible surface: 555.462  Positive charged surface: 382.987  Negative charged surface: 172.476  Volume: 349.25
  Hydrophobic surface: 410.001  Hydrophilic surface: 145.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00025089
ALFAAESAR-ZINC04807202