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


PUBCHEM-ZINC01461670

 MMsINC code: MMs02809015
Type: Neutral
Formula: C14H12Cl2N2O4
SMILES:   Clc1c(cccc1Cl)C(O)C1C(=O)N(CC=C)C(=O)NC1=O
InChI:   InChI=1/C14H12Cl2N2O4/c1-2-6-18-13(21)9(12(20)17-14(18)22)11(19)7-4-3-5-8(15)10(7)16/h2-5,9,11,19H,1,6H2,(H,17,20,22)/t9-,11-/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)=21.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.166 g/mol  logS: -3.70845  SlogP: 2.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967536  Sterimol/B1: 2.49055  Sterimol/B2: 3.50934  Sterimol/B3: 4.40025
  Sterimol/B4: 5.28906  Sterimol/L: 15.0918 
 
 Surface and Volume Properties
  Accessible surface: 502.314  Positive charged surface: 227.909  Negative charged surface: 274.405  Volume: 276.625
  Hydrophobic surface: 305.987  Hydrophilic surface: 196.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.