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PUBCHEM-ZINC01532682

MMsINC code: MMs02813690

Type: Neutral
Formula: C4H9NO
SMILES:   O=CCCCN
InChI:   InChI=1/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-1.18826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.122 g/mol  logS: 0.60186  SlogP: -0.0758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117456  Sterimol/B1: 2.15478  Sterimol/B2: 2.40301  Sterimol/B3: 2.68682
  Sterimol/B4: 3.09092  Sterimol/L: 9.65367 
 
 Surface and Volume Properties
  Accessible surface: 270.842  Positive charged surface: 206.298  Negative charged surface: 64.5441  Volume: 96.875
  Hydrophobic surface: 138.865  Hydrophilic surface: 131.977
 
 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


MMs02813691
PUBCHEM-ZINC01532682