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


PUBCHEM-ZINC05383691

 MMsINC code: MMs03253700
Type: Neutral
Formula: C9H17ClN2O2
SMILES:   ClCC(=O)NC(C(C)(C)C)C(=O)NC
InChI:   InChI=1/C9H17ClN2O2/c1-9(2,3)7(8(14)11-4)12-6(13)5-10/h7H,5H2,1-4H3,(H,11,14)(H,12,13)/t7-/m1/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)=60.4375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.7 g/mol  logS: -1.63348  SlogP: 0.5021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182521  Sterimol/B1: 2.64199  Sterimol/B2: 2.8559  Sterimol/B3: 3.99425
  Sterimol/B4: 5.86064  Sterimol/L: 13.0321 
 
 Surface and Volume Properties
  Accessible surface: 420.19  Positive charged surface: 269.194  Negative charged surface: 150.995  Volume: 211.125
  Hydrophobic surface: 235.965  Hydrophilic surface: 184.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.