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PUBCHEM-ZINC05699298

 MMsINC code: MMs03352450
Type: Neutral
Formula: C6H11NO
SMILES:   O=C1CCCN(C1)C
InChI:   InChI=1/C6H11NO/c1-7-4-2-3-6(8)5-7/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.16 g/mol  logS: -0.05231  SlogP: 0.2811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163329  Sterimol/B1: 2.75315  Sterimol/B2: 2.92393  Sterimol/B3: 3.43176
  Sterimol/B4: 4.18774  Sterimol/L: 8.78242 
 
 Surface and Volume Properties
  Accessible surface: 288.214  Positive charged surface: 232.971  Negative charged surface: 55.243  Volume: 120.625
  Hydrophobic surface: 239.926  Hydrophilic surface: 48.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03352451
PUBCHEM-ZINC05699298