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PUBCHEM-ZINC06303466

 MMsINC code: MMs03668316
Type: Tautomer
Formula: C19H22N2O6
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCC(O)=O)/CCCC1=O
InChI:   InChI=1/C19H22N2O6/c22-13-4-1-3-11(20-10-9-17(25)26)18(13)15(24)8-7-12-19-14(23)5-2-6-16(19)27-21-12/h18H,1-10H2,(H,25,26)/b20-11+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=52.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -1.664  SlogP: 1.98014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417415  Sterimol/B1: 3.36321  Sterimol/B2: 3.61089  Sterimol/B3: 5.33405
  Sterimol/B4: 5.52793  Sterimol/L: 18.3417 
 
 Surface and Volume Properties
  Accessible surface: 635.913  Positive charged surface: 401.835  Negative charged surface: 234.078  Volume: 339.75
  Hydrophobic surface: 417.257  Hydrophilic surface: 218.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs03668315
PUBCHEM-ZINC06303466