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


NCID-ZINC01700301

 MMsINC code: MMs02330053
Type: Tautomer
Formula: C9H16ClN
SMILES:   ClC(CN(CC=C)CC=C)C
InChI:   InChI=1/C9H16ClN/c1-4-6-11(7-5-2)8-9(3)10/h4-5,9H,1-2,6-8H2,3H3/t9-/m1/s1

Download   format file 
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)=67.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.687 g/mol  logS: -1.57338  SlogP: 2.7076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154766  Sterimol/B1: 2.1832  Sterimol/B2: 2.92052  Sterimol/B3: 3.69261
  Sterimol/B4: 6.49934  Sterimol/L: 11.2734 
 
 Surface and Volume Properties
  Accessible surface: 385.647  Positive charged surface: 230.05  Negative charged surface: 155.596  Volume: 186.375
  Hydrophobic surface: 216.077  Hydrophilic surface: 169.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs02330052
NCID-ZINC01700301