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PUBCHEM-ZINC05768211

 MMsINC code: MMs03380748
Type: Neutral
Formula: C5H9NO3
SMILES:   O(NC(=O)CC)C(=O)C
InChI:   InChI=1/C5H9NO3/c1-3-5(8)6-9-4(2)7/h3H2,1-2H3,(H,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: -0.49969  SlogP: -0.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032183  Sterimol/B1: 2.37515  Sterimol/B2: 2.37524  Sterimol/B3: 2.83288
  Sterimol/B4: 3.71977  Sterimol/L: 11.6194 
 
 Surface and Volume Properties
  Accessible surface: 322.819  Positive charged surface: 203.447  Negative charged surface: 119.372  Volume: 121.125
  Hydrophobic surface: 199.021  Hydrophilic surface: 123.798
 
 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.