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PUBCHEM-ZINC03871474

 MMsINC code: MMs03080485
Type: Neutral
Formula: C21H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1c2c(C(=O)c3c1cccc3O)c(O)cc(c2)CO
InChI:   InChI=1/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)20(10)31-21-19(29)18(28)16(26)13(7-23)30-21/h1-5,13,16,18-26,28-29H,6-7H2/t13-,16+,18+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.397 g/mol  logS: -2.10546  SlogP: -0.5977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11517  Sterimol/B1: 2.86435  Sterimol/B2: 3.45256  Sterimol/B3: 4.80769
  Sterimol/B4: 9.03428  Sterimol/L: 14.2941 
 
 Surface and Volume Properties
  Accessible surface: 628.759  Positive charged surface: 442.034  Negative charged surface: 186.724  Volume: 367.625
  Hydrophobic surface: 308.223  Hydrophilic surface: 320.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.