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PUBCHEM-ZINC03889361

 MMsINC code: MMs03083446
Type: Neutral
Formula: C16H16O9
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C
InChI:   InChI=1/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12+,13-,14+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.295 g/mol  logS: -2.71221  SlogP: -0.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692247  Sterimol/B1: 2.82598  Sterimol/B2: 3.34229  Sterimol/B3: 4.76331
  Sterimol/B4: 6.81082  Sterimol/L: 15.2252 
 
 Surface and Volume Properties
  Accessible surface: 550.352  Positive charged surface: 324.049  Negative charged surface: 226.303  Volume: 290.5
  Hydrophobic surface: 274.094  Hydrophilic surface: 276.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03083447
PUBCHEM-ZINC03889361