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ACROSORGANICS-ZINC01586742

 MMsINC code: MMs00009575
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(N)CCCCC
InChI:   InChI=1/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.79322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -1.62389  SlogP: 1.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528458  Sterimol/B1: 2.27001  Sterimol/B2: 2.37514  Sterimol/B3: 2.37587
  Sterimol/B4: 3.63196  Sterimol/L: 11.9285 
 
 Surface and Volume Properties
  Accessible surface: 324.721  Positive charged surface: 248.278  Negative charged surface: 76.4432  Volume: 130.75
  Hydrophobic surface: 192.237  Hydrophilic surface: 132.484
 
 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.