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PUBCHEM-ZINC06471084

 MMsINC code: MMs03751969
Type: Tautomer
Formula: C19H22N2O6
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\C(C(O)=O)C)\C1C(=O)CCCC1=O
InChI:   InChI=1/C19H22N2O6/c1-10(19(25)26)20-11(17-13(22)4-2-5-14(17)23)8-9-12-18-15(24)6-3-7-16(18)27-21-12/h10,17H,2-9H2,1H3,(H,25,26)/b20-11-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=91.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -2.10929  SlogP: 1.97854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883859  Sterimol/B1: 2.31288  Sterimol/B2: 2.76957  Sterimol/B3: 5.78213
  Sterimol/B4: 6.71716  Sterimol/L: 15.9448 
 
 Surface and Volume Properties
  Accessible surface: 586.861  Positive charged surface: 373.76  Negative charged surface: 213.101  Volume: 335.375
  Hydrophobic surface: 400.438  Hydrophilic surface: 186.423
 
 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:


MMs03751968
PUBCHEM-ZINC06471084