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


ASINEX-ZINC04169251

 MMsINC code: MMs00314075
Type: Ionized
Formula: C11H15N2O4-
SMILES:   O=C1N(C2CCCCC2)C(=O)NC1CC(=O)[O-]
InChI:   InChI=1/C11H16N2O4/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,12,17)(H,14,15)/p-1/t8-/m1/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)=-17.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.251 g/mol  logS: -1.64384  SlogP: -0.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107646  Sterimol/B1: 3.43901  Sterimol/B2: 3.45942  Sterimol/B3: 3.54284
  Sterimol/B4: 4.22584  Sterimol/L: 14.3042 
 
 Surface and Volume Properties
  Accessible surface: 432.637  Positive charged surface: 277.57  Negative charged surface: 155.067  Volume: 215.625
  Hydrophobic surface: 252.148  Hydrophilic surface: 180.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00314074
ASINEX-ZINC04169251