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PUBCHEM-ZINC04535590

 MMsINC code: MMs03131065
Type: Ionized
Formula: C16H15O10-
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C(=Cc2cc1)C(=O)[O-]
InChI:   InChI=1/C16H16O10/c17-5-10-11(18)12(19)13(20)16(26-10)24-7-2-1-6-3-8(14(21)22)15(23)25-9(6)4-7/h1-4,10-13,16-20H,5H2,(H,21,22)/p-1/t10-,11+,12+,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.286 g/mol  logS: -2.44931  SlogP: -3.0824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568073  Sterimol/B1: 2.39838  Sterimol/B2: 3.95297  Sterimol/B3: 4.40336
  Sterimol/B4: 5.00125  Sterimol/L: 16.4307 
 
 Surface and Volume Properties
  Accessible surface: 542.909  Positive charged surface: 299.174  Negative charged surface: 243.735  Volume: 296.625
  Hydrophobic surface: 252.179  Hydrophilic surface: 290.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03131064
PUBCHEM-ZINC04535590