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PUBCHEM-ZINC06595303

 MMsINC code: MMs03813550
Type: Neutral
Formula: C5H11NO2
SMILES:   O(CC(=O)NC)CC
InChI:   InChI=1/C5H11NO2/c1-3-8-4-5(7)6-2/h3-4H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.23296  SlogP: -0.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414171  Sterimol/B1: 2.37499  Sterimol/B2: 2.3759  Sterimol/B3: 2.55129
  Sterimol/B4: 3.33754  Sterimol/L: 12.01 
 
 Surface and Volume Properties
  Accessible surface: 327.308  Positive charged surface: 269.097  Negative charged surface: 58.2116  Volume: 123.375
  Hydrophobic surface: 235.904  Hydrophilic surface: 91.404
 
 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.