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PUBCHEM-ZINC06793144

 MMsINC code: MMs03861416
Type: Neutral
Formula: C21H26O6
SMILES:   O1C(CO)C(OCc2ccccc2)C(OCc2ccccc2)C(O)C1OC
InChI:   InChI=1/C21H26O6/c1-24-21-18(23)20(26-14-16-10-6-3-7-11-16)19(17(12-22)27-21)25-13-15-8-4-2-5-9-15/h2-11,17-23H,12-14H2,1H3/t17-,18-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.433 g/mol  logS: -3.32139  SlogP: 2.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190231  Sterimol/B1: 2.40688  Sterimol/B2: 3.37866  Sterimol/B3: 4.75233
  Sterimol/B4: 10.97  Sterimol/L: 15.0563 
 
 Surface and Volume Properties
  Accessible surface: 652.743  Positive charged surface: 451.689  Negative charged surface: 201.054  Volume: 366
  Hydrophobic surface: 545.351  Hydrophilic surface: 107.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.