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NCID-ZINC04538568

MMsINC code: MMs02390825

Type: Neutral
Formula: C5H9NO
SMILES:   O=C1CCCC1N
InChI:   InChI=1/C5H9NO/c6-4-2-1-3-5(4)7/h4H,1-3,6H2/t4-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.04755  SlogP: 0.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282138  Sterimol/B1: 2.91455  Sterimol/B2: 2.96822  Sterimol/B3: 3.14862
  Sterimol/B4: 4.40538  Sterimol/L: 7.86216 
 
 Surface and Volume Properties
  Accessible surface: 267.304  Positive charged surface: 186.639  Negative charged surface: 80.6656  Volume: 104.125
  Hydrophobic surface: 163.453  Hydrophilic surface: 103.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02390826
NCID-ZINC04538568