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


ENAMINE-ZINC03533529

 MMsINC code: MMs01495003
Type: Neutral
Formula: C16H12ClNO3
SMILES:   Clc1c2c(cccc2)c(OC(=O)c2c(noc2C)C)cc1
InChI:   InChI=1/C16H12ClNO3/c1-9-15(10(2)21-18-9)16(19)20-14-8-7-13(17)11-5-3-4-6-12(11)14/h3-8H,1-2H3

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)=90.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.729 g/mol  logS: -5.38424  SlogP: 4.31724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024597  Sterimol/B1: 2.78625  Sterimol/B2: 2.99788  Sterimol/B3: 3.10598
  Sterimol/B4: 7.12613  Sterimol/L: 13.7887 
 
 Surface and Volume Properties
  Accessible surface: 500.923  Positive charged surface: 208.593  Negative charged surface: 284.049  Volume: 268.25
  Hydrophobic surface: 444.434  Hydrophilic surface: 56.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.