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PUBCHEM-ZINC05650627

 MMsINC code: MMs03336925
Type: Neutral
Formula: C22H28N2O6
SMILES:   Oc1ccccc1C(NCCNC(C(OCC)=O)c1ccccc1O)C(OCC)=O
InChI:   InChI=1/C22H28N2O6/c1-3-29-21(27)19(15-9-5-7-11-17(15)25)23-13-14-24-20(22(28)30-4-2)16-10-6-8-12-18(16)26/h5-12,19-20,23-26H,3-4,13-14H2,1-2H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -3.40708  SlogP: 2.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056451  Sterimol/B1: 3.75614  Sterimol/B2: 4.18429  Sterimol/B3: 4.29607
  Sterimol/B4: 8.28174  Sterimol/L: 19.6125 
 
 Surface and Volume Properties
  Accessible surface: 751.843  Positive charged surface: 493.352  Negative charged surface: 258.491  Volume: 404.5
  Hydrophobic surface: 556.059  Hydrophilic surface: 195.784
 
 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: no related molecules available.