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INDOFINE-ZINC01081322

 MMsINC code: MMs02091537
Type: Neutral
Formula: C22H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2cc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.409 g/mol  logS: -3.72209  SlogP: 0.4901  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0361701  Sterimol/B1: 2.28423  Sterimol/B2: 4.19878  Sterimol/B3: 4.84588
  Sterimol/B4: 5.67456  Sterimol/L: 21.4141 
 
 Surface and Volume Properties
  Accessible surface: 686.322  Positive charged surface: 460.24  Negative charged surface: 226.081  Volume: 379.5
  Hydrophobic surface: 470.941  Hydrophilic surface: 215.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.