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


BACHEM-ZINC04760162

 MMsINC code: MMs00484805
Type: Neutral
Formula: C6H11NO4
SMILES:   OC(C(NC(=O)C)C(O)=O)C
InChI:   InChI=1/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/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)=28.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.10902  SlogP: -1.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175518  Sterimol/B1: 2.45782  Sterimol/B2: 2.9461  Sterimol/B3: 3.45272
  Sterimol/B4: 6.13015  Sterimol/L: 10.0582 
 
 Surface and Volume Properties
  Accessible surface: 338.308  Positive charged surface: 216.969  Negative charged surface: 121.339  Volume: 143.75
  Hydrophobic surface: 150.401  Hydrophilic surface: 187.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00484806
BACHEM-ZINC04760162