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NCID-ZINC05438292

 MMsINC code: MMs02462434
Type: Neutral
Formula: C21H20O9
SMILES:   O(C)C1C(O)(C)C(O)c2c(C1O)c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc(OC)
c2
InChI:   InChI=1/C21H20O9/c1-21(28)19(27)10-6-9-13(17(25)14(10)18(26)20(21)30-3)16(24)12-8(15(9)23)4-7(29-2)5-11(12)22/h4-6,18-20,22,25-28H,1-3H3/t18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.382 g/mol  logS: -3.16967  SlogP: 0.9192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356098  Sterimol/B1: 2.71712  Sterimol/B2: 3.32786  Sterimol/B3: 3.69932
  Sterimol/B4: 6.24431  Sterimol/L: 18.7578 
 
 Surface and Volume Properties
  Accessible surface: 619.537  Positive charged surface: 446.312  Negative charged surface: 173.224  Volume: 355.75
  Hydrophobic surface: 359.568  Hydrophilic surface: 259.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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.