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


ACROSORGANICS-ZINC01680873

 MMsINC code: MMs00010772
Type: Tautomer
Formula: C5H12ClN
SMILES:   ClC(CN(C)C)C
InChI:   InChI=1/C5H12ClN/c1-5(6)4-7(2)3/h5H,4H2,1-3H3/t5-/m1/s1

Download   format file 
Drug Similarity  
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)=20.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.611 g/mol  logS: -0.58092  SlogP: 1.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159136  Sterimol/B1: 2.54891  Sterimol/B2: 3.28863  Sterimol/B3: 3.65755
  Sterimol/B4: 4.47524  Sterimol/L: 9.54205 
 
 Surface and Volume Properties
  Accessible surface: 310.188  Positive charged surface: 227.59  Negative charged surface: 82.5976  Volume: 128.75
  Hydrophobic surface: 226.747  Hydrophilic surface: 83.441
 
 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:


MMs00010771
ACROSORGANICS-ZINC01680873