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PUBCHEM-ZINC04565924

 MMsINC code: MMs03135064
Type: Neutral
Formula: C27H28O13
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(O)C1Oc1cc(OC(=O)c2ccccc2)
cc(O)c1C(=O)C
InChI:   InChI=1/C27H28O13/c1-13(28)22-19(32)10-18(38-26(34)17-8-6-5-7-9-17)11-20(22)39-27-23(33)25(37-16(4)31)24(36-15(3)30)21(40-27)12-35-14(2)29/h5-11,21,23-25,27,32-33H,12H2,1-4H3/t21-,23-,24+,25-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.508 g/mol  logS: -4.7159  SlogP: 1.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284119  Sterimol/B1: 2.38116  Sterimol/B2: 3.86201  Sterimol/B3: 7.13633
  Sterimol/B4: 11.7889  Sterimol/L: 17.594 
 
 Surface and Volume Properties
  Accessible surface: 852.944  Positive charged surface: 503.581  Negative charged surface: 349.363  Volume: 491.375
  Hydrophobic surface: 616.998  Hydrophilic surface: 235.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.