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


CHEMBLOCK-ZINC03664816

 MMsINC code: MMs00539640
Type: Neutral
Formula: C11H19NO
SMILES:   O=C(NC1CC1)\C=C\CCCCC
InChI:   InChI=1/C11H19NO/c1-2-3-4-5-6-7-11(13)12-10-8-9-10/h6-7,10H,2-5,8-9H2,1H3,(H,12,13)/b7-6+

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)=12.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -3.203  SlogP: 2.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423471  Sterimol/B1: 2.85776  Sterimol/B2: 2.93312  Sterimol/B3: 3.39599
  Sterimol/B4: 4.03459  Sterimol/L: 16.6731 
 
 Surface and Volume Properties
  Accessible surface: 464.509  Positive charged surface: 331.603  Negative charged surface: 132.907  Volume: 207.875
  Hydrophobic surface: 336.709  Hydrophilic surface: 127.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.