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NCID-ZINC04404502

 MMsINC code: MMs02385219
Type: Neutral
Formula: C21H20O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC=C(C2=O)c2ccc(O)cc2)c1
InChI:   InChI=1/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -2.94781  SlogP: -0.1073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0689371  Sterimol/B1: 3.69313  Sterimol/B2: 4.12456  Sterimol/B3: 4.62617
  Sterimol/B4: 5.89066  Sterimol/L: 19.6017 
 
 Surface and Volume Properties
  Accessible surface: 660.416  Positive charged surface: 431.459  Negative charged surface: 228.957  Volume: 365.875
  Hydrophobic surface: 369.675  Hydrophilic surface: 290.741
 
 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.