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AURORAFEINCHEMIE-ZINC03881617

 MMsINC code: MMs00457559
Type: Neutral
Formula: C22H30O3
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,16-18H,3-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -5.30731  SlogP: 4.5941  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130782  Sterimol/B1: 2.06918  Sterimol/B2: 3.53395  Sterimol/B3: 5.03677
  Sterimol/B4: 5.19511  Sterimol/L: 15.8787 
 
 Surface and Volume Properties
  Accessible surface: 533.664  Positive charged surface: 348.268  Negative charged surface: 185.396  Volume: 340.375
  Hydrophobic surface: 403.329  Hydrophilic surface: 130.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.