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AURORAFEINCHEMIE-ZINC04027853

 MMsINC code: MMs00462451
Type: Neutral
Formula: C23H36O2
SMILES:   OC1CCC2(C3C(C4CC(C)C(C(=O)C)(C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C23H36O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h13-14,17-20,25H,6-12H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.539 g/mol  logS: -6.51855  SlogP: 5.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204045  Sterimol/B1: 2.46515  Sterimol/B2: 3.02442  Sterimol/B3: 5.3928
  Sterimol/B4: 6.76642  Sterimol/L: 15.2032 
 
 Surface and Volume Properties
  Accessible surface: 548.581  Positive charged surface: 379.173  Negative charged surface: 169.408  Volume: 359.625
  Hydrophobic surface: 399.113  Hydrophilic surface: 149.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.