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PUBCHEM-ZINC01531039

 MMsINC code: MMs02813414
Type: Ionized
Formula: C6H9N2O5-
SMILES:   O=C(NCCC([NH3+])C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.147 g/mol  logS: -0.14443  SlogP: -5.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855828  Sterimol/B1: 2.45827  Sterimol/B2: 3.12991  Sterimol/B3: 3.40809
  Sterimol/B4: 4.04983  Sterimol/L: 12.4528 
 
 Surface and Volume Properties
  Accessible surface: 366.628  Positive charged surface: 201.403  Negative charged surface: 165.225  Volume: 156
  Hydrophobic surface: 76.9414  Hydrophilic surface: 289.6866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs02813413
PUBCHEM-ZINC01531039