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PUBCHEM-ZINC05751621

 MMsINC code: MMs03370958
Type: Neutral
Formula: C4H9NO4
SMILES:   O([N+](=O)[O-])C(C(O)C)C
InChI:   InChI=1/C4H9NO4/c1-3(6)4(2)9-5(7)8/h3-4,6H,1-2H3/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.119 g/mol  logS: -0.93591  SlogP: -0.036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211261  Sterimol/B1: 2.51839  Sterimol/B2: 2.81346  Sterimol/B3: 3.14944
  Sterimol/B4: 4.8672  Sterimol/L: 8.78675 
 
 Surface and Volume Properties
  Accessible surface: 302.557  Positive charged surface: 161.504  Negative charged surface: 141.053  Volume: 115.875
  Hydrophobic surface: 126.583  Hydrophilic surface: 175.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.