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


NCID-ZINC01677411

 MMsINC code: MMs02312408
Type: Neutral
Formula: C7H17NO
SMILES:   OCCN(C(CC)C)C
InChI:   InChI=1/C7H17NO/c1-4-7(2)8(3)5-6-9/h7,9H,4-6H2,1-3H3/t7-/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)=35.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.14208  SlogP: 0.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253917  Sterimol/B1: 1.99454  Sterimol/B2: 2.93887  Sterimol/B3: 3.71338
  Sterimol/B4: 5.70553  Sterimol/L: 9.64802 
 
 Surface and Volume Properties
  Accessible surface: 338.299  Positive charged surface: 275.936  Negative charged surface: 62.3635  Volume: 155.125
  Hydrophobic surface: 249.272  Hydrophilic surface: 89.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02312409
NCID-ZINC01677411