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


PUBCHEM-ZINC05963239

 MMsINC code: MMs03463596
Type: Ionized
Formula: C5H11NO2
SMILES:   O=C([O-])C([NH3+])C(C)C
InChI:   InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/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)=8.59759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.24455  SlogP: -1.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392917  Sterimol/B1: 2.29671  Sterimol/B2: 2.44029  Sterimol/B3: 4.11305
  Sterimol/B4: 4.68007  Sterimol/L: 8.8033 
 
 Surface and Volume Properties
  Accessible surface: 288.904  Positive charged surface: 189.718  Negative charged surface: 99.1861  Volume: 120
  Hydrophobic surface: 121.829  Hydrophilic surface: 167.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03463595
PUBCHEM-ZINC05963239