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


PUBCHEM-ZINC06910096

 MMsINC code: MMs03900161
Type: Ionized
Formula: C18H21ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(C)C)C(=O)[O-])C
InChI:   InChI=1/C18H22ClN3O4/c1-9(2)15(18(25)26)21-16(23)10(3)20-17(24)14-8-11-7-12(19)5-6-13(11)22(14)4/h5-10,15H,1-4H3,(H,20,24)(H,21,23)(H,25,26)/p-1/t10-,15+/m0/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)=45.8313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -4.08895  SlogP: 1.1999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425449  Sterimol/B1: 3.70749  Sterimol/B2: 3.84173  Sterimol/B3: 4.15275
  Sterimol/B4: 6.51051  Sterimol/L: 18.0137 
 
 Surface and Volume Properties
  Accessible surface: 634.391  Positive charged surface: 332.845  Negative charged surface: 295.791  Volume: 347.625
  Hydrophobic surface: 444.096  Hydrophilic surface: 190.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03900160
PUBCHEM-ZINC06910096