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PUBCHEM-ZINC05965727

 MMsINC code: MMs03465773
Type: Ionized
Formula: C5H9N2O4-
SMILES:   OC(CC(=O)[O-])CN(N=O)C
InChI:   InChI=1/C5H10N2O4/c1-7(6-11)3-4(8)2-5(9)10/h4,8H,2-3H2,1H3,(H,9,10)/p-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.29352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.137 g/mol  logS: 0.2735  SlogP: -1.8995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135607  Sterimol/B1: 2.51015  Sterimol/B2: 2.97449  Sterimol/B3: 3.31773
  Sterimol/B4: 4.13067  Sterimol/L: 10.9513 
 
 Surface and Volume Properties
  Accessible surface: 321.11  Positive charged surface: 177.415  Negative charged surface: 143.695  Volume: 136.375
  Hydrophobic surface: 205.963  Hydrophilic surface: 115.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03465772
PUBCHEM-ZINC05965727