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PUBCHEM-ZINC00265284

 MMsINC code: MMs02648000
Type: Ionized
Formula: C13H15N2O6-
SMILES:   O(CC(=O)NC(C(C)C)C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N2O6/c1-8(2)12(13(17)18)14-11(16)7-21-10-5-3-9(4-6-10)15(19)20/h3-6,8,12H,7H2,1-2H3,(H,14,16)(H,17,18)/p-1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.271 g/mol  logS: -3.3851  SlogP: -0.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473115  Sterimol/B1: 2.93126  Sterimol/B2: 3.58356  Sterimol/B3: 3.88455
  Sterimol/B4: 5.47668  Sterimol/L: 17.0773 
 
 Surface and Volume Properties
  Accessible surface: 529.234  Positive charged surface: 260.166  Negative charged surface: 269.068  Volume: 262.375
  Hydrophobic surface: 289.494  Hydrophilic surface: 239.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02647999
PUBCHEM-ZINC00265284