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PUBCHEM-ZINC03938880

 MMsINC code: MMs03084894
Type: Neutral
Formula: C22H20N2O5
SMILES:   O1NC(=O)C(Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)C1=O
InChI:   InChI=1/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -5.86414  SlogP: 3.01816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547389  Sterimol/B1: 2.44311  Sterimol/B2: 2.55171  Sterimol/B3: 5.53244
  Sterimol/B4: 7.564  Sterimol/L: 21.0913 
 
 Surface and Volume Properties
  Accessible surface: 678.862  Positive charged surface: 397.13  Negative charged surface: 281.732  Volume: 363.75
  Hydrophobic surface: 518.552  Hydrophilic surface: 160.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.