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PUBCHEM-ZINC04600027

 MMsINC code: MMs03140173
Type: Neutral
Formula: C22H26O6
SMILES:   O1CC2C(COC2c2cc(OC)c(OC)cc2)C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.444 g/mol  logS: -4.06348  SlogP: 3.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772766  Sterimol/B1: 2.28788  Sterimol/B2: 3.43235  Sterimol/B3: 6.21624
  Sterimol/B4: 6.41427  Sterimol/L: 18.7804 
 
 Surface and Volume Properties
  Accessible surface: 663.265  Positive charged surface: 550.682  Negative charged surface: 112.583  Volume: 371.625
  Hydrophobic surface: 607.297  Hydrophilic surface: 55.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.