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NCID-ZINC05809669

 MMsINC code: MMs02499453
Type: Ionized
Formula: C19H16O8-2
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])C1(O)C[O-])c1cc(OC)ccc1
InChI:   InChI=1/C19H17O8/c1-24-11-4-2-3-10(5-11)16-12-6-14-15(26-9-25-14)7-13(12)27-19(23,8-20)17(16)18(21)22/h2-7,16-17,23H,8-9H2,1H3,(H,21,22)/q-1/p-1/t16-,17+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.329 g/mol  logS: -3.00224  SlogP: 0.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135069  Sterimol/B1: 2.69119  Sterimol/B2: 5.27434  Sterimol/B3: 6.02683
  Sterimol/B4: 6.7482  Sterimol/L: 14.1323 
 
 Surface and Volume Properties
  Accessible surface: 568.322  Positive charged surface: 334.234  Negative charged surface: 234.087  Volume: 319.375
  Hydrophobic surface: 367.595  Hydrophilic surface: 200.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02499452
NCID-ZINC05809669