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


NCID-ZINC01739648

 MMsINC code: MMs02359115
Type: Neutral
Formula: C14H12ClNO3
SMILES:   Clc1cc(NC(Oc2ccc(OC)cc2)=O)ccc1
InChI:   InChI=1/C14H12ClNO3/c1-18-12-5-7-13(8-6-12)19-14(17)16-11-4-2-3-10(15)9-11/h2-9H,1H3,(H,16,17)

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)=68.6961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.707 g/mol  logS: -4.18079  SlogP: 3.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680999  Sterimol/B1: 2.34134  Sterimol/B2: 3.18508  Sterimol/B3: 3.82545
  Sterimol/B4: 5.26904  Sterimol/L: 17.1072 
 
 Surface and Volume Properties
  Accessible surface: 512.095  Positive charged surface: 281.518  Negative charged surface: 230.577  Volume: 249.875
  Hydrophobic surface: 447.163  Hydrophilic surface: 64.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.