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ALFAAESAR-ZINC02034067

 MMsINC code: MMs00022425
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(NC)CCCC
InChI:   InChI=1/C6H13NO/c1-3-4-5-6(8)7-2/h3-5H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.02366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -1.00268  SlogP: 0.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487733  Sterimol/B1: 2.37494  Sterimol/B2: 2.37568  Sterimol/B3: 2.6966
  Sterimol/B4: 3.18309  Sterimol/L: 12.15 
 
 Surface and Volume Properties
  Accessible surface: 330.203  Positive charged surface: 269.548  Negative charged surface: 60.6546  Volume: 132.125
  Hydrophobic surface: 250.84  Hydrophilic surface: 79.363
 
 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.