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IBS-ZINC01758260

 MMsINC code: MMs01772980
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCC)cc1O)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C22H24N2O5/c1-4-12-28-22(26)15-6-8-16(9-7-15)29-21-14(3)23-24-20(21)18-11-10-17(27-5-2)13-19(18)25/h6-11,13,25H,4-5,12H2,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -5.23855  SlogP: 4.84852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128744  Sterimol/B1: 3.13309  Sterimol/B2: 5.24345  Sterimol/B3: 6.29818
  Sterimol/B4: 9.29559  Sterimol/L: 17.1264 
 
 Surface and Volume Properties
  Accessible surface: 704.276  Positive charged surface: 477.323  Negative charged surface: 226.953  Volume: 379
  Hydrophobic surface: 516.238  Hydrophilic surface: 188.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.