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


IFLAB-ZINC04279997

 MMsINC code: MMs02035883
Type: Neutral
Formula: C14H19ClN2O4
SMILES:   Clc1cc(NC(=O)CC(NCCCOC)C(O)=O)ccc1
InChI:   InChI=1/C14H19ClN2O4/c1-21-7-3-6-16-12(14(19)20)9-13(18)17-11-5-2-4-10(15)8-11/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1

Download   format file 
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)=57.4212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.769 g/mol  logS: -2.31037  SlogP: 1.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626461  Sterimol/B1: 2.22045  Sterimol/B2: 3.67725  Sterimol/B3: 3.73867
  Sterimol/B4: 9.53282  Sterimol/L: 16.7434 
 
 Surface and Volume Properties
  Accessible surface: 581.588  Positive charged surface: 380.066  Negative charged surface: 201.522  Volume: 288.875
  Hydrophobic surface: 441.952  Hydrophilic surface: 139.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.