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


PUBCHEM-ZINC06031722

 MMsINC code: MMs03504332
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(C)C(O)C(O)C(O)C1N
InChI:   InChI=1/C6H13NO4/c1-2-3(8)4(9)5(10)6(7)11-2/h2-6,8-10H,7H2,1H3/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)=42.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.8263  SlogP: -2.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20104  Sterimol/B1: 3.01185  Sterimol/B2: 3.27141  Sterimol/B3: 3.62135
  Sterimol/B4: 5.14711  Sterimol/L: 9.62686 
 
 Surface and Volume Properties
  Accessible surface: 334.229  Positive charged surface: 249.586  Negative charged surface: 84.6424  Volume: 147.5
  Hydrophobic surface: 124.434  Hydrophilic surface: 209.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.