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


IBS-ZINC04340446

 MMsINC code: MMs01885410
Type: Neutral
Formula: C17H18ClNO5
SMILES:   Clc1cc2c(OC(=O)C=C2CN2CCC3(OCCO3)CC2)cc1O
InChI:   InChI=1/C17H18ClNO5/c18-13-8-12-11(7-16(21)24-15(12)9-14(13)20)10-19-3-1-17(2-4-19)22-5-6-23-17/h7-9,20H,1-6,10H2

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)=88.4018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.786 g/mol  logS: -4.09328  SlogP: 2.1869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100375  Sterimol/B1: 2.50622  Sterimol/B2: 3.24251  Sterimol/B3: 4.01787
  Sterimol/B4: 8.09387  Sterimol/L: 14.2251 
 
 Surface and Volume Properties
  Accessible surface: 545.831  Positive charged surface: 350.619  Negative charged surface: 195.212  Volume: 301.625
  Hydrophobic surface: 412.813  Hydrophilic surface: 133.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01885411
IBS-ZINC04340446