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NCID-ZINC05665630

 MMsINC code: MMs02485945
Type: Neutral
Formula: C21H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(cc(OC)c1)cc1OC(=CC(=O)c1c2O)C
InChI:   InChI=1/C21H22O10/c1-8-3-11(23)16-12(29-8)5-9-4-10(28-2)6-13(15(9)18(16)25)30-21-20(27)19(26)17(24)14(7-22)31-21/h3-6,14,17,19-22,24-27H,7H2,1-2H3/t14-,17+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.397 g/mol  logS: -3.76669  SlogP: 0.2116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129461  Sterimol/B1: 4.15176  Sterimol/B2: 5.03176  Sterimol/B3: 5.2785
  Sterimol/B4: 7.3455  Sterimol/L: 16.0383 
 
 Surface and Volume Properties
  Accessible surface: 650.697  Positive charged surface: 457.147  Negative charged surface: 182.182  Volume: 369.375
  Hydrophobic surface: 416.087  Hydrophilic surface: 234.61
 
 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.