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


PUBCHEM-ZINC05426354

 MMsINC code: MMs03267010
Type: Neutral
Formula: C6H13NO4
SMILES:   OC1C(O)C(N)CC(O)C1O
InChI:   InChI=1/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1

Download   format file 
Drug Similarity  |  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)=43.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.17765  SlogP: -2.839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149707  Sterimol/B1: 2.57724  Sterimol/B2: 2.73878  Sterimol/B3: 3.08742
  Sterimol/B4: 5.89375  Sterimol/L: 9.42188 
 
 Surface and Volume Properties
  Accessible surface: 329.619  Positive charged surface: 253.041  Negative charged surface: 76.5779  Volume: 144.5
  Hydrophobic surface: 104.071  Hydrophilic surface: 225.548
 
 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


MMs03267011
PUBCHEM-ZINC05426354