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


PUBCHEM-ZINC05829854

 MMsINC code: MMs03404811
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-/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)=64.4278 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: 0.266414  Sterimol/B1: 3.08054  Sterimol/B2: 3.29532  Sterimol/B3: 3.8115
  Sterimol/B4: 3.90189  Sterimol/L: 9.76434 
 
 Surface and Volume Properties
  Accessible surface: 327.64  Positive charged surface: 271.59  Negative charged surface: 56.0497  Volume: 146.375
  Hydrophobic surface: 126.795  Hydrophilic surface: 200.845
 
 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


MMs03404812
PUBCHEM-ZINC05829854