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ALFAAESAR-ZINC04073886

 MMsINC code: MMs00024496
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)=114.053 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: 0.0512726  Sterimol/B1: 2.51317  Sterimol/B2: 3.55002  Sterimol/B3: 4.51826
  Sterimol/B4: 6.72264  Sterimol/L: 15.1875 
 
 Surface and Volume Properties
  Accessible surface: 551.289  Positive charged surface: 321.12  Negative charged surface: 230.169  Volume: 290.25
  Hydrophobic surface: 269.694  Hydrophilic surface: 281.595
 
 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


MMs00024497
ALFAAESAR-ZINC04073886