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


PUBCHEM-ZINC01865908

 MMsINC code: MMs02828632
Type: Neutral
Formula: C12H10ClNO4
SMILES:   Clc1n(c2c(cccc2C(O)=O)c1C(O)=O)CC
InChI:   InChI=1/C12H10ClNO4/c1-2-14-9-6(8(10(14)13)12(17)18)4-3-5-7(9)11(15)16/h3-5H,2H2,1H3,(H,15,16)(H,17,18)

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)=46.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.668 g/mol  logS: -2.88035  SlogP: 2.9774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088353  Sterimol/B1: 2.22464  Sterimol/B2: 2.75926  Sterimol/B3: 3.97687
  Sterimol/B4: 7.98499  Sterimol/L: 12.0479 
 
 Surface and Volume Properties
  Accessible surface: 439.17  Positive charged surface: 207.861  Negative charged surface: 225.881  Volume: 223.75
  Hydrophobic surface: 257.092  Hydrophilic surface: 182.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02828633
PUBCHEM-ZINC01865908