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


BACHEM-ZINC02384916

 MMsINC code: MMs00482920
Type: Neutral
Formula: C4H9NO3
SMILES:   OC(=O)C(NC)CO
InChI:   InChI=1/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/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)=31.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.84922  SlogP: -1.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182484  Sterimol/B1: 2.87  Sterimol/B2: 2.91797  Sterimol/B3: 3.42434
  Sterimol/B4: 4.19358  Sterimol/L: 8.44508 
 
 Surface and Volume Properties
  Accessible surface: 290.147  Positive charged surface: 226.299  Negative charged surface: 63.848  Volume: 109.5
  Hydrophobic surface: 135.179  Hydrophilic surface: 154.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.