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ENAMINE-ZINC03457442

 MMsINC code: MMs01454906
Type: Neutral
Formula: C22H22N2O5
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)CCc1c3c([nH]c1)cccc3)C)cc2
InChI:   InChI=1/C22H22N2O5/c1-14(22(26)24-16-7-8-19-20(12-16)28-11-10-27-19)29-21(25)9-6-15-13-23-18-5-3-2-4-17(15)18/h2-5,7-8,12-14,23H,6,9-11H2,1H3,(H,24,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.57314  SlogP: 3.44207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0345263  Sterimol/B1: 2.03424  Sterimol/B2: 3.3828  Sterimol/B3: 4.23428
  Sterimol/B4: 8.94039  Sterimol/L: 20.9599 
 
 Surface and Volume Properties
  Accessible surface: 696.202  Positive charged surface: 450.184  Negative charged surface: 240.896  Volume: 370.125
  Hydrophobic surface: 539.887  Hydrophilic surface: 156.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.