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


CHEMBRIDGE-ZINC01814627

 MMsINC code: MMs00698647
Type: Neutral
Formula: C10H23NO2
SMILES:   OC(CCCC(NCCO)C)(C)C
InChI:   InChI=1/C10H23NO2/c1-9(11-7-8-12)5-4-6-10(2,3)13/h9,11-13H,4-8H2,1-3H3/t9-/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)=29.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.299 g/mol  logS: -0.53934  SlogP: 0.898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086081  Sterimol/B1: 2.42832  Sterimol/B2: 2.66785  Sterimol/B3: 3.65968
  Sterimol/B4: 7.42726  Sterimol/L: 12.6182 
 
 Surface and Volume Properties
  Accessible surface: 446.709  Positive charged surface: 356.417  Negative charged surface: 90.2922  Volume: 213
  Hydrophobic surface: 295.727  Hydrophilic surface: 150.982
 
 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


MMs00698648
CHEMBRIDGE-ZINC01814627