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


SIAL-ZINC04828834

 MMsINC code: MMs03926228
Type: Neutral
Formula: C6H15NO2
SMILES:   OCC(CC)(CN)CO
InChI:   InChI=1/C6H15NO2/c1-2-6(3-7,4-8)5-9/h8-9H,2-5,7H2,1H3

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)=29.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.32986  SlogP: -0.6739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404164  Sterimol/B1: 2.95269  Sterimol/B2: 3.28871  Sterimol/B3: 4.00749
  Sterimol/B4: 4.98807  Sterimol/L: 9.26819 
 
 Surface and Volume Properties
  Accessible surface: 319.549  Positive charged surface: 262.866  Negative charged surface: 56.6831  Volume: 141.125
  Hydrophobic surface: 160.467  Hydrophilic surface: 159.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03926229
SIAL-ZINC04828834