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


AURORAFEINCHEMIE-ZINC04028678

 MMsINC code: MMs00463025
Type: Neutral
Formula: C10H19NO
SMILES:   OC1CC(NC2C1CCCC2)C
InChI:   InChI=1/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8-,9-,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)=29.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.17846  SlogP: 1.2879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240211  Sterimol/B1: 2.00289  Sterimol/B2: 3.17362  Sterimol/B3: 4.59678
  Sterimol/B4: 4.73452  Sterimol/L: 9.89433 
 
 Surface and Volume Properties
  Accessible surface: 360.023  Positive charged surface: 292.77  Negative charged surface: 67.2526  Volume: 183
  Hydrophobic surface: 294.271  Hydrophilic surface: 65.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00463026
AURORAFEINCHEMIE-ZINC04028678