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ALFAAESAR-ZINC00006564

 MMsINC code: MMs00019208
Type: Neutral
Formula: C6H13NO
SMILES:   ONC1CCCCC1
InChI:   InChI=1/C6H13NO/c8-7-6-4-2-1-3-5-6/h6-8H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.55643  SlogP: 1.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240122  Sterimol/B1: 2.54446  Sterimol/B2: 3.61476  Sterimol/B3: 3.70333
  Sterimol/B4: 3.73581  Sterimol/L: 9.3392 
 
 Surface and Volume Properties
  Accessible surface: 296.203  Positive charged surface: 237.248  Negative charged surface: 58.9554  Volume: 126.125
  Hydrophobic surface: 216.163  Hydrophilic surface: 80.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.