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PUBCHEM-ZINC05851059

 MMsINC code: MMs03416773
Type: Ionized
Formula: C6H11N2O4-
SMILES:   OC(CC(=O)[O-])CN(N=O)CC
InChI:   InChI=1/C6H12N2O4/c1-2-8(7-12)4-5(9)3-6(10)11/h5,9H,2-4H2,1H3,(H,10,11)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.91445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.164 g/mol  logS: -0.05371  SlogP: -1.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139502  Sterimol/B1: 2.53026  Sterimol/B2: 3.22675  Sterimol/B3: 3.27637
  Sterimol/B4: 5.18967  Sterimol/L: 11.4724 
 
 Surface and Volume Properties
  Accessible surface: 356.751  Positive charged surface: 195.101  Negative charged surface: 161.65  Volume: 153
  Hydrophobic surface: 217.351  Hydrophilic surface: 139.4
 
 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:


MMs03416772
PUBCHEM-ZINC05851059