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


CHEMBRIDGE-ZINC00434963

 MMsINC code: MMs00614120
Type: Neutral
Formula: C15H11ClN2O5
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C(O)=O)c1C
InChI:   InChI=1/C15H11ClN2O5/c1-8-10(15(20)21)3-2-4-13(8)17-14(19)11-7-9(18(22)23)5-6-12(11)16/h2-7H,1H3,(H,17,19)(H,20,21)

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)=108.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.715 g/mol  logS: -5.00926  SlogP: 3.50712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207037  Sterimol/B1: 2.64164  Sterimol/B2: 2.96646  Sterimol/B3: 3.07647
  Sterimol/B4: 7.18641  Sterimol/L: 15.447 
 
 Surface and Volume Properties
  Accessible surface: 518.663  Positive charged surface: 225.014  Negative charged surface: 293.649  Volume: 274.125
  Hydrophobic surface: 329.459  Hydrophilic surface: 189.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00614121
CHEMBRIDGE-ZINC00434963