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


PUBCHEM-ZINC06385676

 MMsINC code: MMs03699907
Type: Neutral
Formula: C6H13NO3
SMILES:   O(C(=O)CC(O)CN)CC
InChI:   InChI=1/C6H13NO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4,7H2,1H3/t5-/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)=14.9986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.30334  SlogP: -0.7408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053875  Sterimol/B1: 2.66059  Sterimol/B2: 2.71918  Sterimol/B3: 2.91167
  Sterimol/B4: 3.54149  Sterimol/L: 13.0668 
 
 Surface and Volume Properties
  Accessible surface: 358.627  Positive charged surface: 275.235  Negative charged surface: 83.3921  Volume: 147
  Hydrophobic surface: 198.322  Hydrophilic surface: 160.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03699908
PUBCHEM-ZINC06385676