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


ASINEX-ZINC04384453

 MMsINC code: MMs00329184
Type: Ionized
Formula: C10H14NO3+
SMILES:   o1c(ccc1C=O)C[NH+]1CCOCC1
InChI:   InChI=1/C10H13NO3/c12-8-10-2-1-9(14-10)7-11-3-5-13-6-4-11/h1-2,8H,3-7H2/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)=42.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.226 g/mol  logS: -1.43402  SlogP: -0.2264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102497  Sterimol/B1: 2.42583  Sterimol/B2: 2.54152  Sterimol/B3: 3.9568
  Sterimol/B4: 5.9202  Sterimol/L: 12.5772 
 
 Surface and Volume Properties
  Accessible surface: 411.082  Positive charged surface: 309.709  Negative charged surface: 101.373  Volume: 190.625
  Hydrophobic surface: 298.784  Hydrophilic surface: 112.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00329183
ASINEX-ZINC04384453