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PUBCHEM-ZINC05829294

 MMsINC code: MMs03404467
Type: Neutral
Formula: C6H10N2O4-2
SMILES:   OC(=O)C[N-]CC[N-]CC(O)=O
InChI:   InChI=1/C6H10N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h1-4H2,(H,9,10)(H,11,12)/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.156 g/mol  logS: 0.83512  SlogP: -0.097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023203  Sterimol/B1: 2.37491  Sterimol/B2: 2.37544  Sterimol/B3: 2.84781
  Sterimol/B4: 3.7709  Sterimol/L: 15.1029 
 
 Surface and Volume Properties
  Accessible surface: 389.919  Positive charged surface: 236.423  Negative charged surface: 153.496  Volume: 156.875
  Hydrophobic surface: 162.062  Hydrophilic surface: 227.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  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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Ions/Tautomers related molecules: no related molecules available.