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


PUBCHEM-ZINC03748313

 MMsINC code: MMs03068796
Type: Ionized
Formula: C14H15N2O3-
SMILES:   O(C)c1ccc(cc1-c1n[nH]c(c1)C(=O)[O-])C(C)C
InChI:   InChI=1/C14H16N2O3/c1-8(2)9-4-5-13(19-3)10(6-9)11-7-12(14(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)/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)=40.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -4.15361  SlogP: 1.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742818  Sterimol/B1: 2.42086  Sterimol/B2: 3.52915  Sterimol/B3: 4.86927
  Sterimol/B4: 6.3641  Sterimol/L: 14.0668 
 
 Surface and Volume Properties
  Accessible surface: 492.589  Positive charged surface: 312.091  Negative charged surface: 180.499  Volume: 251
  Hydrophobic surface: 300.576  Hydrophilic surface: 192.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03068795
PUBCHEM-ZINC03748313