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PUBCHEM-ZINC05735395

 MMsINC code: MMs03365370
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2473 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: 0.21132  Sterimol/B1: 2.51833  Sterimol/B2: 2.81207  Sterimol/B3: 3.14985
  Sterimol/B4: 4.86758  Sterimol/L: 8.78662 
 
 Surface and Volume Properties
  Accessible surface: 302.184  Positive charged surface: 160.581  Negative charged surface: 141.603  Volume: 115.75
  Hydrophobic surface: 126.734  Hydrophilic surface: 175.45
 
 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.