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


PUBCHEM-ZINC05830395

 MMsINC code: MMs03405224
Type: Ionized
Formula: C6H14NO4+
SMILES:   OC1C(CO)C([NH3+])C(O)C1O
InChI:   InChI=1/C6H13NO4/c7-3-2(1-8)4(9)6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6+/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)=32.0036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: 1.32748  SlogP: -3.6983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326016  Sterimol/B1: 2.74532  Sterimol/B2: 3.1953  Sterimol/B3: 3.47762
  Sterimol/B4: 4.68388  Sterimol/L: 9.71339 
 
 Surface and Volume Properties
  Accessible surface: 328.609  Positive charged surface: 275.314  Negative charged surface: 53.2946  Volume: 148
  Hydrophobic surface: 120.388  Hydrophilic surface: 208.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03405223
PUBCHEM-ZINC05830395