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


NCID-ZINC01759085

 MMsINC code: MMs02366354
Type: Neutral
Formula: C5H13NO
SMILES:   OCC(N(C)C)C
InChI:   InChI=1/C5H13NO/c1-5(4-7)6(2)3/h5,7H,4H2,1-3H3/t5-/m0/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)=31.7897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.3869  SlogP: -0.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215532  Sterimol/B1: 2.13276  Sterimol/B2: 2.80701  Sterimol/B3: 3.00299
  Sterimol/B4: 5.43315  Sterimol/L: 8.35513 
 
 Surface and Volume Properties
  Accessible surface: 292.041  Positive charged surface: 258.8  Negative charged surface: 33.2403  Volume: 118.5
  Hydrophobic surface: 225.785  Hydrophilic surface: 66.256
 
 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


MMs02366355
NCID-ZINC01759085