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PUBCHEM-ZINC05664201

 MMsINC code: MMs03339619
Type: Neutral
Formula: C22H32O6
SMILES:   OC1CCC(C2CC(O)C34C(CCC(C(=C)C3=O)C4O)C12COC(=O)C)(C)C
InChI:   InChI=1/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.492 g/mol  logS: -3.19001  SlogP: 1.61  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.355209  Sterimol/B1: 2.38118  Sterimol/B2: 4.32367  Sterimol/B3: 5.21808
  Sterimol/B4: 8.94286  Sterimol/L: 13.4298 
 
 Surface and Volume Properties
  Accessible surface: 577.583  Positive charged surface: 390.824  Negative charged surface: 186.759  Volume: 371
  Hydrophobic surface: 355.877  Hydrophilic surface: 221.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.