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PUBCHEM-ZINC05222952

 MMsINC code: MMs03225133
Type: Neutral
Formula: C21H18O11
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccccc2)c1O
InChI:   InChI=1/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/t15-,16+,17+,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.364 g/mol  logS: -3.4354  SlogP: -0.015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0950876  Sterimol/B1: 3.26197  Sterimol/B2: 4.67852  Sterimol/B3: 5.28808
  Sterimol/B4: 7.06459  Sterimol/L: 17.707 
 
 Surface and Volume Properties
  Accessible surface: 658.362  Positive charged surface: 395.075  Negative charged surface: 263.288  Volume: 365.625
  Hydrophobic surface: 319.527  Hydrophilic surface: 338.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03225134
PUBCHEM-ZINC05222952