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


PUBCHEM-ZINC00873470

 MMsINC code: MMs02740216
Type: Ionized
Formula: C11H12NO4-
SMILES:   o1cccc1C(=O)N1CC(CCC1)C(=O)[O-]
InChI:   InChI=1/C11H13NO4/c13-10(9-4-2-6-16-9)12-5-1-3-8(7-12)11(14)15/h2,4,6,8H,1,3,5,7H2,(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)=19.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.22 g/mol  logS: -1.74174  SlogP: -0.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854664  Sterimol/B1: 2.81096  Sterimol/B2: 3.74003  Sterimol/B3: 4.23882
  Sterimol/B4: 4.26938  Sterimol/L: 13.455 
 
 Surface and Volume Properties
  Accessible surface: 411.819  Positive charged surface: 235.953  Negative charged surface: 175.865  Volume: 202.75
  Hydrophobic surface: 289.394  Hydrophilic surface: 122.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02740215
PUBCHEM-ZINC00873470