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


PUBCHEM-ZINC05848801

 MMsINC code: MMs03415442
Type: Neutral
Formula: C7H17NO
SMILES:   OCC(N(CC)CC)C
InChI:   InChI=1/C7H17NO/c1-4-8(5-2)7(3)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)=38.7898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.26752  SlogP: 0.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424156  Sterimol/B1: 2.52112  Sterimol/B2: 3.62115  Sterimol/B3: 3.64631
  Sterimol/B4: 6.34146  Sterimol/L: 8.424 
 
 Surface and Volume Properties
  Accessible surface: 341.305  Positive charged surface: 269.456  Negative charged surface: 71.8492  Volume: 154.875
  Hydrophobic surface: 238.764  Hydrophilic surface: 102.541
 
 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


MMs03415443
PUBCHEM-ZINC05848801