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


NANOSIN-ZINC04588678

 MMsINC code: MMs02207975
Type: Neutral
Formula: C19H14ClNO2
SMILES:   Cl\C(=C\c1ccccc1)\C=C/1\N=C(OC\1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H14ClNO2/c1-13-7-9-15(10-8-13)18-21-17(19(22)23-18)12-16(20)11-14-5-3-2-4-6-14/h2-12H,1H3/b16-11-,17-12-

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)=104.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.779 g/mol  logS: -6.86758  SlogP: 4.57112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134039  Sterimol/B1: 2.5373  Sterimol/B2: 2.55616  Sterimol/B3: 3.03057
  Sterimol/B4: 8.52883  Sterimol/L: 17.4567 
 
 Surface and Volume Properties
  Accessible surface: 561.144  Positive charged surface: 289.518  Negative charged surface: 271.625  Volume: 302
  Hydrophobic surface: 480.912  Hydrophilic surface: 80.232
 
 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.