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PUBCHEM-ZINC06201503

 MMsINC code: MMs03609017
Type: Neutral
Formula: C22H32O4
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)C(C3)C)C)C(O)CC12C)C(=O)C
InChI:   InChI=1/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h10,12,15-16,18-19,25-26H,5-9,11H2,1-4H3/t12-,15-,16-,18+,19-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -3.65989  SlogP: 3.0552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185092  Sterimol/B1: 2.50228  Sterimol/B2: 3.09948  Sterimol/B3: 5.15704
  Sterimol/B4: 7.52603  Sterimol/L: 14.5361 
 
 Surface and Volume Properties
  Accessible surface: 550.299  Positive charged surface: 373.728  Negative charged surface: 176.572  Volume: 357.25
  Hydrophobic surface: 373.205  Hydrophilic surface: 177.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.