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


PUBCHEM-ZINC02490394

 MMsINC code: MMs02889347
Type: Ionized
Formula: C5H13N2O2+
SMILES:   O(C(=O)C(N)C[NH3+])CC
InChI:   InChI=1/C5H12N2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3,6-7H2,1H3/p+1/t4-/m0/s1

Download   format file 
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)=16.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.171 g/mol  logS: 0.31575  SlogP: -1.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807958  Sterimol/B1: 2.66336  Sterimol/B2: 2.87727  Sterimol/B3: 3.01646
  Sterimol/B4: 4.29876  Sterimol/L: 10.9342 
 
 Surface and Volume Properties
  Accessible surface: 341.864  Positive charged surface: 284.014  Negative charged surface: 57.8492  Volume: 134.625
  Hydrophobic surface: 161.056  Hydrophilic surface: 180.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs02889346
PUBCHEM-ZINC02490394