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


NCID-ZINC01720144

 MMsINC code: MMs02345134
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(NC(C(C)C)C)C(C(C)(C)C)(C)C
InChI:   InChI=1/C13H27NO/c1-9(2)10(3)14-11(15)13(7,8)12(4,5)6/h9-10H,1-8H3,(H,14,15)/t10-/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)=72.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -2.9794  SlogP: 3.2194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157251  Sterimol/B1: 2.38463  Sterimol/B2: 3.21671  Sterimol/B3: 4.20923
  Sterimol/B4: 4.91902  Sterimol/L: 13.2263 
 
 Surface and Volume Properties
  Accessible surface: 449.378  Positive charged surface: 304.076  Negative charged surface: 145.302  Volume: 249.25
  Hydrophobic surface: 302.965  Hydrophilic surface: 146.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.