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PUBCHEM-ZINC02046855

 MMsINC code: MMs02865153
Type: Tautomer
Formula: C10H16N2O4
SMILES:   OC(=O)CCC(=N)CCC(=N)CCC(O)=O
InChI:   InChI=1/C10H16N2O4/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h11-12H,1-6H2,(H,13,14)(H,15,16)/b11-7-,12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: 0.06204  SlogP: 1.53574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0175049  Sterimol/B1: 2.375  Sterimol/B2: 2.37593  Sterimol/B3: 2.88029
  Sterimol/B4: 3.94091  Sterimol/L: 17.8765 
 
 Surface and Volume Properties
  Accessible surface: 462.276  Positive charged surface: 310.937  Negative charged surface: 151.339  Volume: 215.875
  Hydrophobic surface: 194.161  Hydrophilic surface: 268.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02865152
PUBCHEM-ZINC02046855