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


NCID-ZINC01759070

 MMsINC code: MMs02366328
Type: Neutral
Formula: C6H15NO
SMILES:   OC(C(C)C)C(N)C
InChI:   InChI=1/C6H15NO/c1-4(2)6(8)5(3)7/h4-6,8H,7H2,1-3H3/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)=22.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.13732  SlogP: 0.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29724  Sterimol/B1: 2.42911  Sterimol/B2: 2.58053  Sterimol/B3: 3.86329
  Sterimol/B4: 3.92695  Sterimol/L: 9.61263 
 
 Surface and Volume Properties
  Accessible surface: 312.86  Positive charged surface: 229.043  Negative charged surface: 83.8166  Volume: 137.25
  Hydrophobic surface: 169.333  Hydrophilic surface: 143.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02366329
NCID-ZINC01759070