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NCID-ZINC04963988

 MMsINC code: MMs02420639
Type: Neutral
Formula: C21H20O11
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c2OC(=CC(=O)c2c(O)cc1O)c1cc(O)c(O)cc1
InChI:   InChI=1/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17+,18+,19+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.38 g/mol  logS: -2.55557  SlogP: -0.2644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11621  Sterimol/B1: 4.46183  Sterimol/B2: 4.65441  Sterimol/B3: 5.664
  Sterimol/B4: 7.06719  Sterimol/L: 14.2458 
 
 Surface and Volume Properties
  Accessible surface: 629.215  Positive charged surface: 409.682  Negative charged surface: 219.534  Volume: 367
  Hydrophobic surface: 260.804  Hydrophilic surface: 368.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  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.