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NCID-ZINC01868290

 MMsINC code: MMs02375546
Type: Neutral
Formula: C22H24O9
SMILES:   O(C)c1c2c(C=C(C(O)=O)C(CO)C2c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChI:   InChI=1/C22H24O9/c1-28-14-7-11(8-15(29-2)19(14)24)17-13(9-23)12(22(26)27)5-10-6-16(30-3)20(25)21(31-4)18(10)17/h5-8,13,17,23-25H,9H2,1-4H3,(H,26,27)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.425 g/mol  logS: -2.72758  SlogP: 2.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330409  Sterimol/B1: 3.07262  Sterimol/B2: 4.7116  Sterimol/B3: 4.98584
  Sterimol/B4: 8.7535  Sterimol/L: 14.9658 
 
 Surface and Volume Properties
  Accessible surface: 622.342  Positive charged surface: 500.456  Negative charged surface: 121.886  Volume: 379.5
  Hydrophobic surface: 390.262  Hydrophilic surface: 232.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02375547
NCID-ZINC01868290