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IBS-ZINC02118672

 MMsINC code: MMs01789546
Type: Neutral
Formula: C22H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc2c(OC(=O)C=C2c2ccccc2)c1C
InChI:   InChI=1/C22H22O8/c1-11-15(28-22-20(27)19(26)18(25)16(10-23)29-22)8-7-13-14(9-17(24)30-21(11)13)12-5-3-2-4-6-12/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.41 g/mol  logS: -4.12139  SlogP: 0.34171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878516  Sterimol/B1: 2.24852  Sterimol/B2: 3.38438  Sterimol/B3: 4.92061
  Sterimol/B4: 9.34037  Sterimol/L: 15.707 
 
 Surface and Volume Properties
  Accessible surface: 659.457  Positive charged surface: 422.863  Negative charged surface: 236.594  Volume: 367.875
  Hydrophobic surface: 430.388  Hydrophilic surface: 229.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.