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AURORAFEINCHEMIE-ZINC04025889

 MMsINC code: MMs00461462
Type: Neutral
Formula: C23H38O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(C)C(=O)CC1CC3)C)CCC
InChI:   InChI=1/C23H38O2/c1-5-10-23(25)12-9-19-17-7-6-16-13-20(24)15(2)14-21(16,3)18(17)8-11-22(19,23)4/h15-19,25H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.555 g/mol  logS: -5.79258  SlogP: 5.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13534  Sterimol/B1: 2.45332  Sterimol/B2: 2.87382  Sterimol/B3: 5.52699
  Sterimol/B4: 6.47995  Sterimol/L: 15.6479 
 
 Surface and Volume Properties
  Accessible surface: 572.51  Positive charged surface: 416.894  Negative charged surface: 155.617  Volume: 369.125
  Hydrophobic surface: 437.39  Hydrophilic surface: 135.12
 
 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.