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ASINEX-ZINC04992731

MMsINC code: MMs00424898

Type: Neutral
Formula: C4H9NO
SMILES:   O1NCCCC1
InChI:   InChI=1/C4H9NO/c1-2-4-6-5-3-1/h5H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=9.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.122 g/mol  logS: 0.01715  SlogP: 0.3014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.259125  Sterimol/B1: 2.49702  Sterimol/B2: 2.57131  Sterimol/B3: 3.18719
  Sterimol/B4: 4.50855  Sterimol/L: 7.54776 
 
 Surface and Volume Properties
  Accessible surface: 249.673  Positive charged surface: 206.056  Negative charged surface: 43.6164  Volume: 92.625
  Hydrophobic surface: 212.101  Hydrophilic surface: 37.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.