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


ASINEX-ZINC00179374

 MMsINC code: MMs00085839
Type: Ionized
Formula: C12H16NO4-
SMILES:   O(C(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C)CC
InChI:   InChI=1/C12H17NO4/c1-4-17-12(16)11-7(2)9(8(3)13-11)5-6-10(14)15/h13H,4-6H2,1-3H3,(H,14,15)/p-1

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)=4.17087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.263 g/mol  logS: -1.33706  SlogP: 0.49071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477088  Sterimol/B1: 3.06258  Sterimol/B2: 3.13549  Sterimol/B3: 4.13885
  Sterimol/B4: 5.17094  Sterimol/L: 15.5639 
 
 Surface and Volume Properties
  Accessible surface: 478.746  Positive charged surface: 298.221  Negative charged surface: 180.525  Volume: 229.625
  Hydrophobic surface: 297.04  Hydrophilic surface: 181.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00085838
ASINEX-ZINC00179374