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NCID-ZINC05369368

 MMsINC code: MMs02455462
Type: Neutral
Formula: C21H22O11
SMILES:   O1C(C)C(O)C(O)C(O)C1OC1C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)cc
1
InChI:   InChI=1/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15+,17-,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.396 g/mol  logS: -2.24355  SlogP: 0.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225642  Sterimol/B1: 2.40605  Sterimol/B2: 3.8122  Sterimol/B3: 5.95087
  Sterimol/B4: 9.43621  Sterimol/L: 14.7035 
 
 Surface and Volume Properties
  Accessible surface: 658.093  Positive charged surface: 430.721  Negative charged surface: 227.371  Volume: 375.125
  Hydrophobic surface: 299.227  Hydrophilic surface: 358.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.