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NCID-ZINC05822300

 MMsINC code: MMs02502248
Type: Neutral
Formula: C22H22O10
SMILES:   O1C(C(O)C(O)C(O)C1OC(=O)C)C1c2c(C(=O)c3c1cccc3O)c(O)cc(c2)CO
InChI:   InChI=1/C22H22O10/c1-8(24)31-22-20(30)18(28)19(29)21(32-22)14-10-3-2-4-12(25)15(10)17(27)16-11(14)5-9(7-23)6-13(16)26/h2-6,14,18-23,25-26,28-30H,7H2,1H3/t14-,18-,19+,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.408 g/mol  logS: -2.51692  SlogP: -0.0965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256478  Sterimol/B1: 2.05714  Sterimol/B2: 5.85255  Sterimol/B3: 7.17568
  Sterimol/B4: 7.19456  Sterimol/L: 13.3122 
 
 Surface and Volume Properties
  Accessible surface: 637.381  Positive charged surface: 434.355  Negative charged surface: 203.026  Volume: 379
  Hydrophobic surface: 335.988  Hydrophilic surface: 301.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.