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


AURORAFEINCHEMIE-ZINC02560751

 MMsINC code: MMs00454775
Type: Neutral
Formula: C6H15NO2
SMILES:   OC(CNC(C)C)CO
InChI:   InChI=1/C6H15NO2/c1-5(2)7-3-6(9)4-8/h5-9H,3-4H2,1-2H3/t6-/m1/s1

Download   format file 
Drug Similarity  |  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)=24.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.39318  SlogP: -0.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880766  Sterimol/B1: 2.19436  Sterimol/B2: 2.88989  Sterimol/B3: 2.96278
  Sterimol/B4: 4.89617  Sterimol/L: 11.6909 
 
 Surface and Volume Properties
  Accessible surface: 348.193  Positive charged surface: 264.381  Negative charged surface: 83.8119  Volume: 146.25
  Hydrophobic surface: 194.593  Hydrophilic surface: 153.6
 
 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


MMs00454776
AURORAFEINCHEMIE-ZINC02560751