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


ASINEX-ZINC04204933

 MMsINC code: MMs00317629
Type: Ionized
Formula: C6H8NO3-
SMILES:   O=C1N(CCC1)CC(=O)[O-]
InChI:   InChI=1/C6H9NO3/c8-5-2-1-3-7(5)4-6(9)10/h1-4H2,(H,9,10)/p-1

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)=22.0039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.134 g/mol  logS: -0.14594  SlogP: -1.6413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155058  Sterimol/B1: 2.52677  Sterimol/B2: 2.85723  Sterimol/B3: 3.17091
  Sterimol/B4: 5.02073  Sterimol/L: 9.40982 
 
 Surface and Volume Properties
  Accessible surface: 310.257  Positive charged surface: 188.85  Negative charged surface: 121.406  Volume: 127.625
  Hydrophobic surface: 177.032  Hydrophilic surface: 133.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00317628
ASINEX-ZINC04204933