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


ASINEX-ZINC05006396

 MMsINC code: MMs00434008
Type: Ionized
Formula: C17H19N2O4-
SMILES:   O=C(Nc1ccc(cc1)C(=O)N)C1CC(C)=C(CC1C(=O)[O-])C
InChI:   InChI=1/C17H20N2O4/c1-9-7-13(14(17(22)23)8-10(9)2)16(21)19-12-5-3-11(4-6-12)15(18)20/h3-6,13-14H,7-8H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/p-1/t13-,14-/m0/s1

Download   format file 
Drug Similarity  |  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)=32.9188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.349 g/mol  logS: -2.68764  SlogP: 0.8365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664002  Sterimol/B1: 2.05892  Sterimol/B2: 2.7873  Sterimol/B3: 4.40234
  Sterimol/B4: 8.36902  Sterimol/L: 17.2136 
 
 Surface and Volume Properties
  Accessible surface: 562.442  Positive charged surface: 326.71  Negative charged surface: 235.733  Volume: 300.25
  Hydrophobic surface: 344.13  Hydrophilic surface: 218.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00434007
ASINEX-ZINC05006396