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


PUBCHEM-ZINC00390705

 MMsINC code: MMs02671734
Type: Neutral
Formula: C15H11ClN2O3
SMILES:   Clc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChI:   InChI=1/C15H11ClN2O3/c16-9-1-4-11(5-2-9)21-14-8-17-18-15(14)12-6-3-10(19)7-13(12)20/h1-8,19-20H,(H,17,18)

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)=79.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.717 g/mol  logS: -4.0092  SlogP: 3.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605607  Sterimol/B1: 2.48624  Sterimol/B2: 4.24587  Sterimol/B3: 4.68641
  Sterimol/B4: 5.56649  Sterimol/L: 15.8348 
 
 Surface and Volume Properties
  Accessible surface: 513.311  Positive charged surface: 269.475  Negative charged surface: 243.836  Volume: 262.125
  Hydrophobic surface: 346.359  Hydrophilic surface: 166.952
 
 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: no related molecules available.