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


MAYBRIDGE-ZINC00895446

 MMsINC code: MMs02147684
Type: Neutral
Formula: C5H9NO4
SMILES:   O(C(=O)C)CC(N)C(O)=O
InChI:   InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/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)=24.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.13 g/mol  logS: 0.30673  SlogP: -1.0386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079404  Sterimol/B1: 2.75767  Sterimol/B2: 3.02832  Sterimol/B3: 3.26243
  Sterimol/B4: 3.6801  Sterimol/L: 10.9791 
 
 Surface and Volume Properties
  Accessible surface: 337.517  Positive charged surface: 216.33  Negative charged surface: 121.186  Volume: 129.25
  Hydrophobic surface: 139.804  Hydrophilic surface: 197.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.