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ALFAAESAR-ZINC01684991

 MMsINC code: MMs00021832
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(N(C)C)CCC
InChI:   InChI=1/C6H13NO/c1-4-5-6(8)7(2)3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.21923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.38147  SlogP: 0.8747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655715  Sterimol/B1: 2.51294  Sterimol/B2: 2.51317  Sterimol/B3: 3.19789
  Sterimol/B4: 3.76933  Sterimol/L: 10.8193 
 
 Surface and Volume Properties
  Accessible surface: 319.7  Positive charged surface: 269.364  Negative charged surface: 50.3356  Volume: 133.5
  Hydrophobic surface: 265.6  Hydrophilic surface: 54.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.