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


ACROSORGANICS-ZINC01690996

 MMsINC code: MMs00011092
Type: Neutral
Formula: C5H13NO
SMILES:   OCCCN(C)C
InChI:   InChI=1/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3

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)=11.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.51234  SlogP: -0.0696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928913  Sterimol/B1: 2.12478  Sterimol/B2: 2.64678  Sterimol/B3: 3.06736
  Sterimol/B4: 4.70553  Sterimol/L: 10.5388 
 
 Surface and Volume Properties
  Accessible surface: 301.755  Positive charged surface: 275.054  Negative charged surface: 26.7019  Volume: 120.875
  Hydrophobic surface: 245.303  Hydrophilic surface: 56.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00011093
ACROSORGANICS-ZINC01690996