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NCID-ZINC04692013

 MMsINC code: MMs02393640
Type: Neutral
Formula: C21H20O12
SMILES:   O1C(C)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)c
(O)c1
InChI:   InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14+,17+,18+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.379 g/mol  logS: -2.71695  SlogP: 0.0026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157768  Sterimol/B1: 2.10869  Sterimol/B2: 2.76041  Sterimol/B3: 5.50296
  Sterimol/B4: 11.3931  Sterimol/L: 15.647 
 
 Surface and Volume Properties
  Accessible surface: 674.395  Positive charged surface: 452.31  Negative charged surface: 222.084  Volume: 378.625
  Hydrophobic surface: 281.641  Hydrophilic surface: 392.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  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.