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


PUBCHEM-ZINC06501501

 MMsINC code: MMs03770798
Type: Neutral
Formula: C18H18ClNO4
SMILES:   Clc1cc(C)c(OC(C(=O)Nc2ccc(cc2C(O)=O)C)C)cc1
InChI:   InChI=1/C18H18ClNO4/c1-10-4-6-15(14(8-10)18(22)23)20-17(21)12(3)24-16-7-5-13(19)9-11(16)2/h4-9,12H,1-3H3,(H,20,21)(H,22,23)/t12-/m1/s1

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)=95.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.798 g/mol  logS: -5.09698  SlogP: 4.06104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455046  Sterimol/B1: 2.81416  Sterimol/B2: 3.42684  Sterimol/B3: 3.94956
  Sterimol/B4: 7.03141  Sterimol/L: 18.1926 
 
 Surface and Volume Properties
  Accessible surface: 597.032  Positive charged surface: 324.698  Negative charged surface: 272.334  Volume: 320.375
  Hydrophobic surface: 467.816  Hydrophilic surface: 129.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03770799
PUBCHEM-ZINC06501501