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PUBCHEM-ZINC06017723

 MMsINC code: MMs03493587
Type: Neutral
Formula: C17H14O8
SMILES:   O1C2Oc3cc(OC)c4C5=C(C(=O)CC5)C(Oc4c3C2C(O)C1O)=O
InChI:   InChI=1/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.291 g/mol  logS: -2.84126  SlogP: 0.2423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0844432  Sterimol/B1: 1.969  Sterimol/B2: 3.81741  Sterimol/B3: 3.92724
  Sterimol/B4: 9.26839  Sterimol/L: 13.267 
 
 Surface and Volume Properties
  Accessible surface: 520.437  Positive charged surface: 350.304  Negative charged surface: 170.134  Volume: 284.125
  Hydrophobic surface: 288.182  Hydrophilic surface: 232.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.