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


PUBCHEM-ZINC00561978

 MMsINC code: MMs02703812
Type: Neutral
Formula: C14H14ClNO
SMILES:   Clc1cc(\N=C\c2cc(oc2C)C)ccc1C
InChI:   InChI=1/C14H14ClNO/c1-9-4-5-13(7-14(9)15)16-8-12-6-10(2)17-11(12)3/h4-8H,1-3H3/b16-8+

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)=43.5759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.725 g/mol  logS: -4.42981  SlogP: 4.60886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308696  Sterimol/B1: 2.58592  Sterimol/B2: 3.43572  Sterimol/B3: 4.13578
  Sterimol/B4: 4.8406  Sterimol/L: 15.6019 
 
 Surface and Volume Properties
  Accessible surface: 493.527  Positive charged surface: 257.674  Negative charged surface: 235.853  Volume: 242.25
  Hydrophobic surface: 469.19  Hydrophilic surface: 24.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.