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MAYBRIDGE-ZINC03138289

 MMsINC code: MMs02161555
Type: Neutral
Formula: C22H22O8
SMILES:   O(C(=O)c1ccccc1C(O)=O)C(CCC(OC(=O)c1ccccc1C(O)=O)C)C
InChI:   InChI=1/C22H22O8/c1-13(29-21(27)17-9-5-3-7-15(17)19(23)24)11-12-14(2)30-22(28)18-10-6-4-8-16(18)20(25)26/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)(H,25,26)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.41 g/mol  logS: -4.93944  SlogP: 3.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14562  Sterimol/B1: 2.02898  Sterimol/B2: 2.42515  Sterimol/B3: 6.83402
  Sterimol/B4: 7.23338  Sterimol/L: 18.1849 
 
 Surface and Volume Properties
  Accessible surface: 691.98  Positive charged surface: 406.954  Negative charged surface: 285.025  Volume: 381.25
  Hydrophobic surface: 446.022  Hydrophilic surface: 245.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02161556
MAYBRIDGE-ZINC03138289