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


PUBCHEM-ZINC03748339

 MMsINC code: MMs03068826
Type: Ionized
Formula: C16H19N2O4-
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C16H20N2O4/c1-16(2,3)10-7-13(21-4)9(6-14(10)22-5)11-8-12(15(19)20)18-17-11/h6-8H,1-5H3,(H,17,18)(H,19,20)/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)=65.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -4.40576  SlogP: 1.7549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860223  Sterimol/B1: 3.18641  Sterimol/B2: 4.00745  Sterimol/B3: 4.02094
  Sterimol/B4: 7.2426  Sterimol/L: 15.2625 
 
 Surface and Volume Properties
  Accessible surface: 541.678  Positive charged surface: 370.085  Negative charged surface: 171.593  Volume: 291.75
  Hydrophobic surface: 342.405  Hydrophilic surface: 199.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03068825
PUBCHEM-ZINC03748339