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PUBCHEM-ZINC04507959

 MMsINC code: MMs03126759
Type: Tautomer
Formula: C14H14N2O4
SMILES:   o1c(ccc1\C=C/C(OCC(=O)C(C(=N)C)C#N)=O)C
InChI:   InChI=1/C14H14N2O4/c1-9-3-4-11(20-9)5-6-14(18)19-8-13(17)12(7-15)10(2)16/h3-6,12,16H,8H2,1-2H3/b6-5-,16-10+/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -3.34206  SlogP: 1.89297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535773  Sterimol/B1: 2.00531  Sterimol/B2: 2.58992  Sterimol/B3: 5.4874
  Sterimol/B4: 7.53527  Sterimol/L: 15.5533 
 
 Surface and Volume Properties
  Accessible surface: 531.647  Positive charged surface: 306.415  Negative charged surface: 225.232  Volume: 259
  Hydrophobic surface: 366.412  Hydrophilic surface: 165.235
 
 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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Parent related molecule:


MMs03126758
PUBCHEM-ZINC04507959