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


NCID-ZINC05893145

 MMsINC code: MMs02511060
Type: Neutral
Formula: C17H16ClNO3
SMILES:   Clc1cc(ccc1)C1=NOC2C1COC1C(OC2)C=CC=C1
InChI:   InChI=1/C17H16ClNO3/c18-12-5-3-4-11(8-12)17-13-9-20-14-6-1-2-7-15(14)21-10-16(13)22-19-17/h1-8,13-16H,9-10H2/t13-,14-,15+,16-/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)=124.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.772 g/mol  logS: -4.15155  SlogP: 2.9691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740439  Sterimol/B1: 3.23893  Sterimol/B2: 3.6678  Sterimol/B3: 5.21335
  Sterimol/B4: 5.51679  Sterimol/L: 14.1166 
 
 Surface and Volume Properties
  Accessible surface: 513.693  Positive charged surface: 277.419  Negative charged surface: 236.275  Volume: 286.5
  Hydrophobic surface: 430.664  Hydrophilic surface: 83.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.