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


PUBCHEM-ZINC06184888

 MMsINC code: MMs03585879
Type: Ionized
Formula: C5H15N2O3+
SMILES:   OC(C(N)C([NH3+])CO)CO
InChI:   InChI=1/C5H14N2O3/c6-3(1-8)5(7)4(10)2-9/h3-5,8-10H,1-2,6-7H2/p+1/t3-,4-,5+/m1/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)=41.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.186 g/mol  logS: 1.65875  SlogP: -3.7303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190547  Sterimol/B1: 2.56937  Sterimol/B2: 3.42009  Sterimol/B3: 3.59731
  Sterimol/B4: 3.84982  Sterimol/L: 11.2171 
 
 Surface and Volume Properties
  Accessible surface: 337.081  Positive charged surface: 274.842  Negative charged surface: 62.2388  Volume: 147.875
  Hydrophobic surface: 117.526  Hydrophilic surface: 219.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03585878
PUBCHEM-ZINC06184888