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


AURORAFEINCHEMIE-ZINC00534949

 MMsINC code: MMs00447375
Type: Neutral
Formula: C13H17ClN2O3
SMILES:   Clc1cc(NC(=O)NC(C(C)C)C(O)=O)ccc1C
InChI:   InChI=1/C13H17ClN2O3/c1-7(2)11(12(17)18)16-13(19)15-9-5-4-8(3)10(14)6-9/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)/t11-/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)=45.3603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.743 g/mol  logS: -3.04954  SlogP: 2.87912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392839  Sterimol/B1: 2.58468  Sterimol/B2: 3.83175  Sterimol/B3: 4.08828
  Sterimol/B4: 4.93323  Sterimol/L: 15.6111 
 
 Surface and Volume Properties
  Accessible surface: 518.85  Positive charged surface: 296.826  Negative charged surface: 222.024  Volume: 259.25
  Hydrophobic surface: 349.086  Hydrophilic surface: 169.764
 
 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


MMs00447376
AURORAFEINCHEMIE-ZINC00534949