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


CHEMDIV-ZINC00094785

 MMsINC code: MMs00832230
Type: Neutral
Formula: C20H18ClNO2
SMILES:   Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H18ClNO2/c1-14-2-8-17(9-3-14)22-18(11-13-20(23)24)10-12-19(22)15-4-6-16(21)7-5-15/h2-10,12H,11,13H2,1H3,(H,23,24)

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)=78.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.822 g/mol  logS: -5.21507  SlogP: 5.12329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108447  Sterimol/B1: 1.969  Sterimol/B2: 3.39178  Sterimol/B3: 3.89534
  Sterimol/B4: 10.1142  Sterimol/L: 16.4437 
 
 Surface and Volume Properties
  Accessible surface: 580.919  Positive charged surface: 306.343  Negative charged surface: 274.577  Volume: 324.5
  Hydrophobic surface: 476.587  Hydrophilic surface: 104.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00832231
CHEMDIV-ZINC00094785