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PUBCHEM-ZINC04096403

 MMsINC code: MMs03089913
Type: Ionized
Formula: C15H17O8-
SMILES:   O1C(CO)C(Oc2ccc(cc2)\C=C\C(=O)[O-])C(O)C(O)C1O
InChI:   InChI=1/C15H18O8/c16-7-10-14(12(19)13(20)15(21)23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3+/t10-,12-,13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.293 g/mol  logS: -1.53298  SlogP: -2.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643785  Sterimol/B1: 2.40254  Sterimol/B2: 4.43927  Sterimol/B3: 4.72837
  Sterimol/B4: 5.49293  Sterimol/L: 17.5827 
 
 Surface and Volume Properties
  Accessible surface: 547.506  Positive charged surface: 312.367  Negative charged surface: 235.139  Volume: 285.75
  Hydrophobic surface: 263.002  Hydrophilic surface: 284.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs03089912
PUBCHEM-ZINC04096403