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ALFAAESAR-ZINC01640806

 MMsINC code: MMs00021577
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(NCCC)C
InChI:   InChI=1/C5H11NO/c1-3-4-6-5(2)7/h3-4H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.29755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.29945  SlogP: 0.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583823  Sterimol/B1: 2.37477  Sterimol/B2: 2.37608  Sterimol/B3: 2.8629
  Sterimol/B4: 3.35285  Sterimol/L: 10.5731 
 
 Surface and Volume Properties
  Accessible surface: 300.753  Positive charged surface: 214.548  Negative charged surface: 86.2044  Volume: 114.25
  Hydrophobic surface: 218.491  Hydrophilic surface: 82.262
 
 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.