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PUBCHEM-ZINC05999010

 MMsINC code: MMs03483075
Type: Neutral
Formula: C22H24O8
SMILES:   O1CC(Cc2cc3OCOc3cc2)C(C(O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChI:   InChI=1/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -3.48133  SlogP: 2.60187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054951  Sterimol/B1: 2.28597  Sterimol/B2: 2.6821  Sterimol/B3: 4.42702
  Sterimol/B4: 9.42202  Sterimol/L: 19.6961 
 
 Surface and Volume Properties
  Accessible surface: 664.631  Positive charged surface: 498.569  Negative charged surface: 166.062  Volume: 378.125
  Hydrophobic surface: 514.326  Hydrophilic surface: 150.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.