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


PUBCHEM-ZINC05829984

 MMsINC code: MMs03404890
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-/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)=44.71 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: 0.228251  Sterimol/B1: 2.65305  Sterimol/B2: 3.21693  Sterimol/B3: 3.23461
  Sterimol/B4: 4.96983  Sterimol/L: 8.85409 
 
 Surface and Volume Properties
  Accessible surface: 325.886  Positive charged surface: 263.415  Negative charged surface: 62.4713  Volume: 146.75
  Hydrophobic surface: 115.229  Hydrophilic surface: 210.657
 
 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:


MMs03404889
PUBCHEM-ZINC05829984