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


PUBCHEM-ZINC05593271

 MMsINC code: MMs03317227
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NC(CC)C)C(CC)(C)C
InChI:   InChI=1/C10H21NO/c1-6-8(3)11-9(12)10(4,5)7-2/h8H,6-7H2,1-5H3,(H,11,12)/t8-/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)=21.9481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.74719  SlogP: 2.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131198  Sterimol/B1: 2.11017  Sterimol/B2: 3.15935  Sterimol/B3: 3.77364
  Sterimol/B4: 5.90458  Sterimol/L: 12.0591 
 
 Surface and Volume Properties
  Accessible surface: 405.196  Positive charged surface: 284.467  Negative charged surface: 120.729  Volume: 201.5
  Hydrophobic surface: 289.782  Hydrophilic surface: 115.414
 
 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.