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PUBCHEM-ZINC05664554

 MMsINC code: MMs03339684
Type: Neutral
Formula: C22H32O6
SMILES:   O(C(=O)C)C1C2C(=C)C(=O)C3(C(C1)C1(C(CC3O)C(CCC1O)(C)C)C)C2O
InChI:   InChI=1/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)13(20(3,4)7-6-15(21)24)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14+,15-,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)=173.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.492 g/mol  logS: -3.002  SlogP: 1.6084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213827  Sterimol/B1: 3.15268  Sterimol/B2: 3.93906  Sterimol/B3: 4.54849
  Sterimol/B4: 7.06573  Sterimol/L: 14.5509 
 
 Surface and Volume Properties
  Accessible surface: 569.742  Positive charged surface: 392.225  Negative charged surface: 177.516  Volume: 370.125
  Hydrophobic surface: 344.501  Hydrophilic surface: 225.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.