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


PUBCHEM-ZINC02036580

 MMsINC code: MMs02861352
Type: Neutral
Formula: C11H21NO2
SMILES:   OC(=O)C(N)(CC(C)C)C1CCCC1
InChI:   InChI=1/C11H21NO2/c1-8(2)7-11(12,10(13)14)9-5-3-4-6-9/h8-9H,3-7,12H2,1-2H3,(H,13,14)/t11-/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)=63.7536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.294 g/mol  logS: -2.49631  SlogP: 2.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180093  Sterimol/B1: 1.98981  Sterimol/B2: 3.6737  Sterimol/B3: 4.77434
  Sterimol/B4: 5.10205  Sterimol/L: 12.0411 
 
 Surface and Volume Properties
  Accessible surface: 406.114  Positive charged surface: 299.262  Negative charged surface: 106.852  Volume: 212
  Hydrophobic surface: 276.559  Hydrophilic surface: 129.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02861353
PUBCHEM-ZINC02036580