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


NCID-ZINC01642821

 MMsINC code: MMs02284512
Type: Neutral
Formula: C16H13ClN2O4
SMILES:   Clc1ccc(cc1)C1(OC(=O)C(C1)=C)CN1C=CC(=O)NC1=O
InChI:   InChI=1/C16H13ClN2O4/c1-10-8-16(23-14(10)21,11-2-4-12(17)5-3-11)9-19-7-6-13(20)18-15(19)22/h2-7H,1,8-9H2,(H,18,20,22)/t16-/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)=44.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.743 g/mol  logS: -3.754  SlogP: 2.4154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205541  Sterimol/B1: 2.24615  Sterimol/B2: 2.67545  Sterimol/B3: 4.8719
  Sterimol/B4: 6.67822  Sterimol/L: 15.793 
 
 Surface and Volume Properties
  Accessible surface: 513.885  Positive charged surface: 231.51  Negative charged surface: 282.374  Volume: 283.875
  Hydrophobic surface: 329.426  Hydrophilic surface: 184.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.