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PUBCHEM-ZINC05468579

 MMsINC code: MMs03278503
Type: Neutral
Formula: C5H11NO2
SMILES:   O(C(=O)NCCC)C
InChI:   InChI=1/C5H11NO2/c1-3-4-6-5(7)8-2/h3-4H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.2754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.36891  SlogP: 0.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04212  Sterimol/B1: 2.37459  Sterimol/B2: 2.37611  Sterimol/B3: 2.73777
  Sterimol/B4: 3.0731  Sterimol/L: 11.9681 
 
 Surface and Volume Properties
  Accessible surface: 319.987  Positive charged surface: 256.118  Negative charged surface: 63.8692  Volume: 123.375
  Hydrophobic surface: 225.476  Hydrophilic surface: 94.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.