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PUBCHEM-ZINC05166459

 MMsINC code: MMs03218950
Type: Ionized
Formula: C19H15O9-
SMILES:   O1C2Oc3cc(OC)c4C5=C(C(=O)CC5)C(Oc4c3C2C([O-])C1OC(=O)C)=O
InChI:   InChI=1/C19H15O9/c1-6(20)25-19-15(22)14-13-10(26-18(14)28-19)5-9(24-2)12-7-3-4-8(21)11(7)17(23)27-16(12)13/h5,14-15,18-19H,3-4H2,1-2H3/q-1/t14-,15-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.32 g/mol  logS: -3.53085  SlogP: 1.2513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.295948  Sterimol/B1: 2.43668  Sterimol/B2: 5.44626  Sterimol/B3: 5.93068
  Sterimol/B4: 7.65034  Sterimol/L: 13.2241 
 
 Surface and Volume Properties
  Accessible surface: 566.443  Positive charged surface: 345.551  Negative charged surface: 220.892  Volume: 319.25
  Hydrophobic surface: 355.973  Hydrophilic surface: 210.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 1  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: 0
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Parent related molecule:


MMs03218949
PUBCHEM-ZINC05166459