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


NCID-ZINC01598224

 MMsINC code: MMs02251855
Type: Ionized
Formula: C8H18ClN2O+
SMILES:   ClCCNC(=O)C([NH3+])CC(C)C
InChI:   InChI=1/C8H17ClN2O/c1-6(2)5-7(10)8(12)11-4-3-9/h6-7H,3-5,10H2,1-2H3,(H,11,12)/p+1/t7-/m0/s1

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)=20.7384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.698 g/mol  logS: -1.75478  SlogP: -0.002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119959  Sterimol/B1: 2.46377  Sterimol/B2: 2.57072  Sterimol/B3: 4.11996
  Sterimol/B4: 5.3684  Sterimol/L: 13.9393 
 
 Surface and Volume Properties
  Accessible surface: 424.117  Positive charged surface: 292.594  Negative charged surface: 131.523  Volume: 197.125
  Hydrophobic surface: 221.246  Hydrophilic surface: 202.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02251854
NCID-ZINC01598224