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PUBCHEM-ZINC06070252

 MMsINC code: MMs03523133
Type: Neutral
Formula: C21H22O8
SMILES:   O1C(C(O)C(O)C(O)C1CO)C1c2c(C(=O)c3c1cccc3O)c(O)cc(c2)C
InChI:   InChI=1/C21H22O8/c1-8-5-10-14(21-20(28)19(27)17(25)13(7-22)29-21)9-3-2-4-11(23)15(9)18(26)16(10)12(24)6-8/h2-6,13-14,17,19-25,27-28H,7H2,1H3/t13-,14-,17-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.399 g/mol  logS: -2.72102  SlogP: -0.07508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402617  Sterimol/B1: 2.45163  Sterimol/B2: 3.17734  Sterimol/B3: 6.84033
  Sterimol/B4: 8.58391  Sterimol/L: 13.3747 
 
 Surface and Volume Properties
  Accessible surface: 601.772  Positive charged surface: 400.042  Negative charged surface: 201.73  Volume: 350.875
  Hydrophobic surface: 339.209  Hydrophilic surface: 262.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1
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Ions/Tautomers related molecules: no related molecules available.