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PUBCHEM-ZINC05663919

 MMsINC code: MMs03339577
Type: Ionized
Formula: C21H17O8-
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])=C1COC(=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C21H18O8/c1-11(22)26-9-18-20(21(23)24)19(12-3-5-13(25-2)6-4-12)14-7-16-17(28-10-27-16)8-15(14)29-18/h3-8,19H,9-10H2,1-2H3,(H,23,24)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.359 g/mol  logS: -4.84006  SlogP: 1.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265408  Sterimol/B1: 2.28713  Sterimol/B2: 4.74474  Sterimol/B3: 7.41429
  Sterimol/B4: 9.37952  Sterimol/L: 13.9579 
 
 Surface and Volume Properties
  Accessible surface: 646.06  Positive charged surface: 402.125  Negative charged surface: 243.935  Volume: 350.5
  Hydrophobic surface: 462.979  Hydrophilic surface: 183.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03339576
PUBCHEM-ZINC05663919