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


PUBCHEM-ZINC05830395

 MMsINC code: MMs03405223
Type: Neutral
Formula: C6H13NO4
SMILES:   OC1C(CO)C(N)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/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)=61.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.30309  SlogP: -2.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238765  Sterimol/B1: 3.14678  Sterimol/B2: 3.15879  Sterimol/B3: 3.33467
  Sterimol/B4: 5.04438  Sterimol/L: 10.0361 
 
 Surface and Volume Properties
  Accessible surface: 333.424  Positive charged surface: 265.473  Negative charged surface: 67.9518  Volume: 146
  Hydrophobic surface: 115.046  Hydrophilic surface: 218.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03405224
PUBCHEM-ZINC05830395