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


PUBCHEM-ZINC06521515

 MMsINC code: MMs03779885
Type: Ionized
Formula: C12H9ClNO2-
SMILES:   Clc1ccccc1-c1cc([nH]c1C(=O)[O-])C
InChI:   InChI=1/C12H10ClNO2/c1-7-6-9(11(14-7)12(15)16)8-4-2-3-5-10(8)13/h2-6,14H,1H3,(H,15,16)/p-1

Download   format file 
Drug Similarity  |  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)=31.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.662 g/mol  logS: -3.68493  SlogP: 2.00702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130014  Sterimol/B1: 2.53543  Sterimol/B2: 3.19518  Sterimol/B3: 4.76396
  Sterimol/B4: 6.12665  Sterimol/L: 12.4417 
 
 Surface and Volume Properties
  Accessible surface: 427.462  Positive charged surface: 205.779  Negative charged surface: 221.683  Volume: 210.75
  Hydrophobic surface: 320.073  Hydrophilic surface: 107.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03779884
PUBCHEM-ZINC06521515