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PUBCHEM-ZINC04556853

MMsINC code: MMs03133673

Type: Neutral
Formula: C16H18O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C
InChI:   InChI=1/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.312 g/mol  logS: -2.51383  SlogP: -0.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117926  Sterimol/B1: 3.11984  Sterimol/B2: 3.83006  Sterimol/B3: 4.9296
  Sterimol/B4: 5.25181  Sterimol/L: 14.6977 
 
 Surface and Volume Properties
  Accessible surface: 542.012  Positive charged surface: 367.469  Negative charged surface: 174.542  Volume: 290.875
  Hydrophobic surface: 306.326  Hydrophilic surface: 235.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.