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


NCID-ZINC01759071

 MMsINC code: MMs02366331
Type: Ionized
Formula: C6H16NO+
SMILES:   OC(C(C)C)C([NH3+])C
InChI:   InChI=1/C6H15NO/c1-4(2)6(8)5(3)7/h4-6,8H,7H2,1-3H3/p+1/t5-,6-/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)=14.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.11293  SlogP: -0.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265311  Sterimol/B1: 2.79269  Sterimol/B2: 3.32992  Sterimol/B3: 3.51941
  Sterimol/B4: 4.54323  Sterimol/L: 9.70399 
 
 Surface and Volume Properties
  Accessible surface: 320.134  Positive charged surface: 255.989  Negative charged surface: 64.1449  Volume: 139.875
  Hydrophobic surface: 180.497  Hydrophilic surface: 139.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02366330
NCID-ZINC01759071