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


IFLAB-ZINC00195671

 MMsINC code: MMs01977116
Type: Neutral
Formula: C15H19ClN2O3
SMILES:   Clc1cc(NC(=O)CC(NC2CCCC2)C(O)=O)ccc1
InChI:   InChI=1/C15H19ClN2O3/c16-10-4-3-7-12(8-10)18-14(19)9-13(15(20)21)17-11-5-1-2-6-11/h3-4,7-8,11,13,17H,1-2,5-6,9H2,(H,18,19)(H,20,21)/t13-/m0/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)=61.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.781 g/mol  logS: -2.92188  SlogP: 2.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355026  Sterimol/B1: 2.74248  Sterimol/B2: 2.7622  Sterimol/B3: 3.08001
  Sterimol/B4: 7.85226  Sterimol/L: 16.619 
 
 Surface and Volume Properties
  Accessible surface: 546.853  Positive charged surface: 335.68  Negative charged surface: 211.173  Volume: 285.75
  Hydrophobic surface: 427.626  Hydrophilic surface: 119.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.