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AURORAFEINCHEMIE-ZINC04026842

 MMsINC code: MMs00461907
Type: Neutral
Formula: C20H30OS
SMILES:   S1CC12CC1CCC3C4CCC(=O)C4(CCC3C1(CC2)C)C
InChI:   InChI=1/C20H30OS/c1-18-9-10-20(12-22-20)11-13(18)3-4-14-15-5-6-17(21)19(15,2)8-7-16(14)18/h13-16H,3-12H2,1-2H3/t13-,14+,15+,16-,18-,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=117.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.525 g/mol  logS: -5.88987  SlogP: 5.0838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170484  Sterimol/B1: 2.56718  Sterimol/B2: 3.41234  Sterimol/B3: 4.96655
  Sterimol/B4: 5.3532  Sterimol/L: 14.4494 
 
 Surface and Volume Properties
  Accessible surface: 502.669  Positive charged surface: 318.466  Negative charged surface: 184.203  Volume: 322.25
  Hydrophobic surface: 388.059  Hydrophilic surface: 114.61
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.