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


ENAMINE-ZINC00151482

 MMsINC code: MMs01225722
Type: Ionized
Formula: C12H11ClNO4-
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)[O-])c(OC)cc1
InChI:   InChI=1/C12H12ClNO4/c1-18-10-3-2-8(13)5-9(10)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)/p-1/t7-/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)=46.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.676 g/mol  logS: -2.30918  SlogP: 0.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976196  Sterimol/B1: 2.18157  Sterimol/B2: 2.55708  Sterimol/B3: 4.43413
  Sterimol/B4: 8.14747  Sterimol/L: 13.0525 
 
 Surface and Volume Properties
  Accessible surface: 446.818  Positive charged surface: 232.029  Negative charged surface: 214.789  Volume: 228.625
  Hydrophobic surface: 322.136  Hydrophilic surface: 124.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01225721
ENAMINE-ZINC00151482