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PUBCHEM-ZINC04098622

 MMsINC code: MMs03091123
Type: Neutral
Formula: C20H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc(O)c1)\C=C\c1cc(O)c(O)cc1
InChI:   InChI=1/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.387 g/mol  logS: -2.58564  SlogP: 0.1525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304557  Sterimol/B1: 3.2703  Sterimol/B2: 3.48516  Sterimol/B3: 4.21238
  Sterimol/B4: 6.32433  Sterimol/L: 20.1601 
 
 Surface and Volume Properties
  Accessible surface: 671.502  Positive charged surface: 437.492  Negative charged surface: 234.01  Volume: 356.875
  Hydrophobic surface: 348.858  Hydrophilic surface: 322.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.