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


PUBCHEM-ZINC05748553

 MMsINC code: MMs03369636
Type: Neutral
Formula: C16H20ClNO
SMILES:   Clc1ccccc1\C=C\C(=O)NC1CC(CCC1)C
InChI:   InChI=1/C16H20ClNO/c1-12-5-4-7-14(11-12)18-16(19)10-9-13-6-2-3-8-15(13)17/h2-3,6,8-10,12,14H,4-5,7,11H2,1H3,(H,18,19)/b10-9+/t12-,14-/m0/s1

Download   format file 
Drug Similarity  |  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)=43.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.795 g/mol  logS: -4.75748  SlogP: 4.0481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612254  Sterimol/B1: 2.46855  Sterimol/B2: 2.94438  Sterimol/B3: 4.76988
  Sterimol/B4: 6.56277  Sterimol/L: 15.7356 
 
 Surface and Volume Properties
  Accessible surface: 533.779  Positive charged surface: 304.66  Negative charged surface: 229.119  Volume: 281.125
  Hydrophobic surface: 476.672  Hydrophilic surface: 57.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.