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


CHEMBRIDGE-ZINC00257007

 MMsINC code: MMs00598523
Type: Neutral
Formula: C18H12ClNO4
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccc(cc1)C=O)=O
InChI:   InChI=1/C18H12ClNO4/c1-11-16(17(20-24-11)14-4-2-3-5-15(14)19)18(22)23-13-8-6-12(10-21)7-9-13/h2-10H,1H3

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)=98.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.75 g/mol  logS: -5.59426  SlogP: 4.33512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669798  Sterimol/B1: 2.2777  Sterimol/B2: 2.88275  Sterimol/B3: 4.41858
  Sterimol/B4: 10.1045  Sterimol/L: 15.0265 
 
 Surface and Volume Properties
  Accessible surface: 557.039  Positive charged surface: 255.232  Negative charged surface: 301.807  Volume: 299
  Hydrophobic surface: 446.68  Hydrophilic surface: 110.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.