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


CHEMSTAR-ZINC04181820

 MMsINC code: MMs01110817
Type: Neutral
Formula: C4H9NO3
SMILES:   OC(=O)CC(N)CO
InChI:   InChI=1/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(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)=10.8371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 1.04288  SlogP: -1.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122424  Sterimol/B1: 2.50884  Sterimol/B2: 2.57398  Sterimol/B3: 3.12981
  Sterimol/B4: 4.20875  Sterimol/L: 10.3266 
 
 Surface and Volume Properties
  Accessible surface: 287.773  Positive charged surface: 205.416  Negative charged surface: 82.3575  Volume: 108.25
  Hydrophobic surface: 96.9281  Hydrophilic surface: 190.8449
 
 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.