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IBS-ZINC02097391

 MMsINC code: MMs01783960
Type: Neutral
Formula: C21H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C1Oc2c(ccc(O)c2)C(=O)C1
InChI:   InChI=1/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,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)=126.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.398 g/mol  logS: -2.58931  SlogP: 0.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380684  Sterimol/B1: 2.22639  Sterimol/B2: 2.36752  Sterimol/B3: 4.64585
  Sterimol/B4: 7.69601  Sterimol/L: 18.6272 
 
 Surface and Volume Properties
  Accessible surface: 666.541  Positive charged surface: 438.061  Negative charged surface: 228.48  Volume: 363.875
  Hydrophobic surface: 393.003  Hydrophilic surface: 273.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.