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PUBCHEM-ZINC04789745

 MMsINC code: MMs03171627
Type: Neutral
Formula: C22H32O6
SMILES:   OC1CCC2(C(CC(=O)C3C2CC\C(=C\C(OC)=O)\C3C)C1(C(OC)=O)C)C
InChI:   InChI=1/C22H32O6/c1-12-13(10-18(25)27-4)6-7-14-19(12)15(23)11-16-21(14,2)9-8-17(24)22(16,3)20(26)28-5/h10,12,14,16-17,19,24H,6-9,11H2,1-5H3/b13-10-/t12-,14-,16-,17+,19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.492 g/mol  logS: -3.6632  SlogP: 2.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145343  Sterimol/B1: 2.36408  Sterimol/B2: 3.69008  Sterimol/B3: 5.94024
  Sterimol/B4: 5.94848  Sterimol/L: 17.5459 
 
 Surface and Volume Properties
  Accessible surface: 598.087  Positive charged surface: 450.688  Negative charged surface: 147.398  Volume: 373.875
  Hydrophobic surface: 446.801  Hydrophilic surface: 151.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.