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


MAYBRIDGE-ZINC04389082

 MMsINC code: MMs02173374
Type: Ionized
Formula: C18H16Cl2NO3-
SMILES:   Clc1cc(C(=O)Nc2ccc(cc2)C(C)(C)C)c(cc1Cl)C(=O)[O-]
InChI:   InChI=1/C18H17Cl2NO3/c1-18(2,3)10-4-6-11(7-5-10)21-16(22)12-8-14(19)15(20)9-13(12)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)/p-1

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)=52.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.236 g/mol  logS: -7.07288  SlogP: 3.9067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327912  Sterimol/B1: 2.48935  Sterimol/B2: 3.78737  Sterimol/B3: 4.70531
  Sterimol/B4: 5.86615  Sterimol/L: 18.014 
 
 Surface and Volume Properties
  Accessible surface: 586.634  Positive charged surface: 261.822  Negative charged surface: 324.812  Volume: 324.5
  Hydrophobic surface: 442.789  Hydrophilic surface: 143.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02173373
MAYBRIDGE-ZINC04389082