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


PUBCHEM-ZINC06066766

 MMsINC code: MMs03519668
Type: Ionized
Formula: C16H14ClNO7-2
SMILES:   Clc1cc(cc2c1CC(OC2=O)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C16H16ClNO7/c1-7-4-9-10(16(24)25-7)5-8(6-11(9)17)14(21)18-12(15(22)23)2-3-13(19)20/h5-7,12H,2-4H2,1H3,(H,18,21)(H,19,20)(H,22,23)/p-2/t7-,12-/m0/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)=73.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.741 g/mol  logS: -3.75438  SlogP: -1.18023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966717  Sterimol/B1: 4.25661  Sterimol/B2: 4.88606  Sterimol/B3: 5.06906
  Sterimol/B4: 5.26105  Sterimol/L: 16.0783 
 
 Surface and Volume Properties
  Accessible surface: 580.416  Positive charged surface: 261.337  Negative charged surface: 319.078  Volume: 302.125
  Hydrophobic surface: 288.594  Hydrophilic surface: 291.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03519667
PUBCHEM-ZINC06066766