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PUBCHEM-ZINC05650352

 MMsINC code: MMs03336581
Type: Neutral
Formula: C6H12N2O3
SMILES:   O(C(N(N=O)CC)C)C(=O)C
InChI:   InChI=1/C6H12N2O3/c1-4-8(7-10)5(2)11-6(3)9/h5H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: -0.74151  SlogP: 0.8988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212209  Sterimol/B1: 2.5167  Sterimol/B2: 3.04071  Sterimol/B3: 4.83231
  Sterimol/B4: 4.85437  Sterimol/L: 10.6687 
 
 Surface and Volume Properties
  Accessible surface: 349.177  Positive charged surface: 208.958  Negative charged surface: 140.219  Volume: 151.5
  Hydrophobic surface: 276.066  Hydrophilic surface: 73.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.