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


NCID-ZINC05463729

 MMsINC code: MMs02464553
Type: Neutral
Formula: C4H9NO3
SMILES:   O(CC)C(=O)N(O)C
InChI:   InChI=1/C4H9NO3/c1-3-8-4(6)5(2)7/h7H,3H2,1-2H3

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)=21.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.02947  SlogP: 0.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435571  Sterimol/B1: 2.37518  Sterimol/B2: 2.37534  Sterimol/B3: 3.11334
  Sterimol/B4: 3.73113  Sterimol/L: 10.74 
 
 Surface and Volume Properties
  Accessible surface: 302.405  Positive charged surface: 226.245  Negative charged surface: 76.1595  Volume: 112.25
  Hydrophobic surface: 185.358  Hydrophilic surface: 117.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.