logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03581353

MMsINC code: MMs03017030

Type: Neutral
Formula: C5H11NO2
SMILES:   OC(=O)CCC(N)C
InChI:   InChI=1/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-7.19273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.31136  SlogP: 0.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107844  Sterimol/B1: 2.43396  Sterimol/B2: 2.70876  Sterimol/B3: 2.88302
  Sterimol/B4: 4.23142  Sterimol/L: 10.6416 
 
 Surface and Volume Properties
  Accessible surface: 302.584  Positive charged surface: 216.175  Negative charged surface: 86.4088  Volume: 121
  Hydrophobic surface: 131.528  Hydrophilic surface: 171.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.