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


NCID-ZINC01691712

 MMsINC code: MMs02323720
Type: Neutral
Formula: C9H19NO
SMILES:   OC(CN1C(CCC1C)C)C
InChI:   InChI=1/C9H19NO/c1-7-4-5-8(2)10(7)6-9(3)11/h7-9,11H,4-6H2,1-3H3/t7-,8-,9-/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)=55.2748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.8199  SlogP: 1.24  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155608  Sterimol/B1: 2.32302  Sterimol/B2: 2.67128  Sterimol/B3: 3.35301
  Sterimol/B4: 6.84396  Sterimol/L: 10.7558 
 
 Surface and Volume Properties
  Accessible surface: 367.249  Positive charged surface: 282.829  Negative charged surface: 84.4207  Volume: 177.375
  Hydrophobic surface: 278.975  Hydrophilic surface: 88.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02323721
NCID-ZINC01691712