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PUBCHEM-ZINC05833553

 MMsINC code: MMs03406770
Type: Ionized
Formula: C7H13N2O4-
SMILES:   OC(CC(=O)[O-])CN(N=O)CCC
InChI:   InChI=1/C7H14N2O4/c1-2-3-9(8-13)5-6(10)4-7(11)12/h6,10H,2-5H2,1H3,(H,11,12)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.75866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.191 g/mol  logS: -0.25548  SlogP: -1.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110843  Sterimol/B1: 2.59441  Sterimol/B2: 3.22485  Sterimol/B3: 3.24267
  Sterimol/B4: 6.09849  Sterimol/L: 12.5539 
 
 Surface and Volume Properties
  Accessible surface: 389.661  Positive charged surface: 221.891  Negative charged surface: 167.771  Volume: 171.5
  Hydrophobic surface: 247.568  Hydrophilic surface: 142.093
 
 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:


MMs03406769
PUBCHEM-ZINC05833553