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PUBCHEM-ZINC04098749

 MMsINC code: MMs03091223
Type: Neutral
Formula: C22H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OCC3C(Oc4c3cc3OCOc3c4)c2cc1
InChI:   InChI=1/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.408 g/mol  logS: -2.82834  SlogP: 0.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498701  Sterimol/B1: 3.74085  Sterimol/B2: 3.99311  Sterimol/B3: 4.78931
  Sterimol/B4: 5.06998  Sterimol/L: 20.6268 
 
 Surface and Volume Properties
  Accessible surface: 676.017  Positive charged surface: 482.467  Negative charged surface: 193.549  Volume: 376.125
  Hydrophobic surface: 428.051  Hydrophilic surface: 247.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.