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PUBCHEM-ZINC06070477

 MMsINC code: MMs03523338
Type: Neutral
Formula: C20H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(OC)c2c(cc(C)c(C(=O)C)c2O)c1
InChI:   InChI=1/C20H24O9/c1-8-4-10-5-11(6-12(27-3)15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.403 g/mol  logS: -3.14981  SlogP: 0.24372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551376  Sterimol/B1: 2.86655  Sterimol/B2: 2.96204  Sterimol/B3: 4.38216
  Sterimol/B4: 7.27327  Sterimol/L: 17.6242 
 
 Surface and Volume Properties
  Accessible surface: 641.913  Positive charged surface: 447.139  Negative charged surface: 183.203  Volume: 363.375
  Hydrophobic surface: 406.517  Hydrophilic surface: 235.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.