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NCID-ZINC05809742

 MMsINC code: MMs02499512
Type: Neutral
Formula: C22H22O10
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c(O)c2c(OC(=CC2=O)c2ccc(O)cc2)cc1OC
InChI:   InChI=1/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18+,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.408 g/mol  logS: -3.32985  SlogP: 0.333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0728233  Sterimol/B1: 2.35351  Sterimol/B2: 4.65294  Sterimol/B3: 4.99944
  Sterimol/B4: 8.83385  Sterimol/L: 18.8012 
 
 Surface and Volume Properties
  Accessible surface: 672.962  Positive charged surface: 478.416  Negative charged surface: 194.547  Volume: 382.125
  Hydrophobic surface: 414.534  Hydrophilic surface: 258.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.