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


ASINEX-ZINC04298564

 MMsINC code: MMs00323337
Type: Ionized
Formula: C11H18NO3-
SMILES:   O=C(N1C(CCCC1C)C)CCC(=O)[O-]
InChI:   InChI=1/C11H19NO3/c1-8-4-3-5-9(2)12(8)10(13)6-7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/p-1/t8-,9+

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)=30.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.08582  SlogP: 0.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202529  Sterimol/B1: 2.01436  Sterimol/B2: 2.98873  Sterimol/B3: 4.29912
  Sterimol/B4: 7.07048  Sterimol/L: 11.906 
 
 Surface and Volume Properties
  Accessible surface: 420.087  Positive charged surface: 285.397  Negative charged surface: 134.69  Volume: 215
  Hydrophobic surface: 271.09  Hydrophilic surface: 148.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00323336
ASINEX-ZINC04298564