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PUBCHEM-ZINC04654772

MMsINC code: MMs03147361

Type: Neutral
Formula: C5H11NO
SMILES:   O=CCCCCN
InChI:   InChI=1/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-0.256432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.40009  SlogP: 0.3143  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0867788  Sterimol/B1: 2.23453  Sterimol/B2: 2.40804  Sterimol/B3: 2.4762
  Sterimol/B4: 3.06002  Sterimol/L: 10.9346 
 
 Surface and Volume Properties
  Accessible surface: 299.339  Positive charged surface: 232.045  Negative charged surface: 67.294  Volume: 114.625
  Hydrophobic surface: 167.766  Hydrophilic surface: 131.573
 
 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


MMs03147362
PUBCHEM-ZINC04654772