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


CHEMBLOCK-ZINC01055289

 MMsINC code: MMs00511195
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1CC(N(CC1C)C)C
InChI:   InChI=1/C8H15NO/c1-6-5-9(3)7(2)4-8(6)10/h6-7H,4-5H2,1-3H3/t6-,7-/m0/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)=18.2231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.26144  SlogP: 0.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260283  Sterimol/B1: 2.76793  Sterimol/B2: 3.19599  Sterimol/B3: 3.64746
  Sterimol/B4: 5.08858  Sterimol/L: 9.11018 
 
 Surface and Volume Properties
  Accessible surface: 331.738  Positive charged surface: 252.328  Negative charged surface: 79.4099  Volume: 156.375
  Hydrophobic surface: 253.96  Hydrophilic surface: 77.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00511196
CHEMBLOCK-ZINC01055289