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


ASINEX-ZINC00780111

 MMsINC code: MMs00160024
Type: Neutral
Formula: C17H20ClNO4
SMILES:   Clc1cc2c(OC(=O)C=C2CC)cc1OCC(=O)N(CC)CC
InChI:   InChI=1/C17H20ClNO4/c1-4-11-7-17(21)23-14-9-15(13(18)8-12(11)14)22-10-16(20)19(5-2)6-3/h7-9H,4-6,10H2,1-3H3

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)=76.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.803 g/mol  logS: -5.12229  SlogP: 3.2996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368179  Sterimol/B1: 2.58945  Sterimol/B2: 3.98853  Sterimol/B3: 4.10988
  Sterimol/B4: 6.77889  Sterimol/L: 16.8109 
 
 Surface and Volume Properties
  Accessible surface: 583.265  Positive charged surface: 339.397  Negative charged surface: 243.868  Volume: 314.25
  Hydrophobic surface: 420.463  Hydrophilic surface: 162.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.