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PUBCHEM-ZINC05841577

 MMsINC code: MMs03411068
Type: Neutral
Formula: C5H11NO2
SMILES:   O=[N+]([O-])C(CCC)C
InChI:   InChI=1/C5H11NO2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.96126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -1.72266  SlogP: 1.4517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157638  Sterimol/B1: 3.04729  Sterimol/B2: 3.08988  Sterimol/B3: 3.12279
  Sterimol/B4: 4.45662  Sterimol/L: 9.69854 
 
 Surface and Volume Properties
  Accessible surface: 301.229  Positive charged surface: 177.953  Negative charged surface: 123.276  Volume: 119.5
  Hydrophobic surface: 184.428  Hydrophilic surface: 116.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.