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


PUBCHEM-ZINC05501161

 MMsINC code: MMs03288680
Type: Neutral
Formula: C9H18ClNO
SMILES:   ClCCCNC(=O)C(CC)(C)C
InChI:   InChI=1/C9H18ClNO/c1-4-9(2,3)8(12)11-7-5-6-10/h4-7H2,1-3H3,(H,11,12)

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)=19.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.702 g/mol  logS: -1.85805  SlogP: 2.1677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0958726  Sterimol/B1: 3.29949  Sterimol/B2: 3.4553  Sterimol/B3: 3.62333
  Sterimol/B4: 3.62493  Sterimol/L: 14.3584 
 
 Surface and Volume Properties
  Accessible surface: 418.436  Positive charged surface: 262.904  Negative charged surface: 155.531  Volume: 200.75
  Hydrophobic surface: 263.67  Hydrophilic surface: 154.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.