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


ACROSORGANICS-ZINC05190948

 MMsINC code: MMs00018713
Type: Neutral
Formula: C10H21NO
SMILES:   OC1CC(CC(C1)(C)C)(CN)C
InChI:   InChI=1/C10H21NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8,12H,4-7,11H2,1-3H3/t8-,10-/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)=47.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.34382  SlogP: 1.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318982  Sterimol/B1: 2.25311  Sterimol/B2: 3.14419  Sterimol/B3: 4.86035
  Sterimol/B4: 5.49308  Sterimol/L: 10.6416 
 
 Surface and Volume Properties
  Accessible surface: 372.346  Positive charged surface: 288.587  Negative charged surface: 83.7593  Volume: 191.875
  Hydrophobic surface: 222.436  Hydrophilic surface: 149.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00018714
ACROSORGANICS-ZINC05190948