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


AURORAFEINCHEMIE-ZINC00543500

 MMsINC code: MMs00447569
Type: Neutral
Formula: C14H19ClN2O3
SMILES:   Clc1cc(NC(=O)NC(CC(C)C)C(O)=O)ccc1C
InChI:   InChI=1/C14H19ClN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-10-5-4-9(3)11(15)7-10/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/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)=39.6121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.77 g/mol  logS: -3.87821  SlogP: 3.26922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637417  Sterimol/B1: 3.02874  Sterimol/B2: 3.73908  Sterimol/B3: 4.66265
  Sterimol/B4: 5.57681  Sterimol/L: 15.8218 
 
 Surface and Volume Properties
  Accessible surface: 548.822  Positive charged surface: 313.407  Negative charged surface: 235.415  Volume: 279.875
  Hydrophobic surface: 372.651  Hydrophilic surface: 176.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00447570
AURORAFEINCHEMIE-ZINC00543500