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PUBCHEM-ZINC05160342

 MMsINC code: MMs03215992
Type: Neutral
Formula: C4H7NO3
SMILES:   O(NC(=O)C)C(=O)C
InChI:   InChI=1/C4H7NO3/c1-3(6)5-8-4(2)7/h1-2H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.104 g/mol  logS: -0.29792  SlogP: -0.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328026  Sterimol/B1: 2.37495  Sterimol/B2: 2.37526  Sterimol/B3: 3.2506
  Sterimol/B4: 3.63638  Sterimol/L: 10.3138 
 
 Surface and Volume Properties
  Accessible surface: 288.612  Positive charged surface: 165.456  Negative charged surface: 123.156  Volume: 105
  Hydrophobic surface: 180.269  Hydrophilic surface: 108.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.