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


IBS-ZINC05061184

 MMsINC code: MMs01920317
Type: Neutral
Formula: C16H20ClNO3
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)c(CN(CC)CC)c1O
InChI:   InChI=1/C16H20ClNO3/c1-5-18(6-2)8-12-14(19)13(17)7-11-9(3)10(4)16(20)21-15(11)12/h7,19H,5-6,8H2,1-4H3

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)=79.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.793 g/mol  logS: -4.01656  SlogP: 3.8662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127194  Sterimol/B1: 2.24695  Sterimol/B2: 2.6511  Sterimol/B3: 4.80626
  Sterimol/B4: 9.34875  Sterimol/L: 12.2696 
 
 Surface and Volume Properties
  Accessible surface: 525.774  Positive charged surface: 320.595  Negative charged surface: 205.179  Volume: 292.625
  Hydrophobic surface: 404.426  Hydrophilic surface: 121.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01920318
IBS-ZINC05061184