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PUBCHEM-ZINC01532086

 MMsINC code: MMs02813482
Type: Neutral
Formula: C5H11NO
SMILES:   O=CCCCNC
InChI:   InChI=1/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.27923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.52628  SlogP: 0.1849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752307  Sterimol/B1: 2.64573  Sterimol/B2: 2.83543  Sterimol/B3: 2.84341
  Sterimol/B4: 2.88367  Sterimol/L: 11.078 
 
 Surface and Volume Properties
  Accessible surface: 301.093  Positive charged surface: 244.29  Negative charged surface: 56.8034  Volume: 116.5
  Hydrophobic surface: 210.455  Hydrophilic surface: 90.638
 
 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


MMs02813483
PUBCHEM-ZINC01532086