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


NCID-ZINC05179382

 MMsINC code: MMs02445810
Type: Neutral
Formula: C11H16O2
SMILES:   OC(=O)C(\C=C/C=C(\CC=C)/C)C
InChI:   InChI=1/C11H16O2/c1-4-6-9(2)7-5-8-10(3)11(12)13/h4-5,7-8,10H,1,6H2,2-3H3,(H,12,13)/b8-5-,9-7-/t10-/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)=43.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -3.27096  SlogP: 2.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139138  Sterimol/B1: 2.23495  Sterimol/B2: 3.72117  Sterimol/B3: 4.46892
  Sterimol/B4: 4.72213  Sterimol/L: 12.2394 
 
 Surface and Volume Properties
  Accessible surface: 430.971  Positive charged surface: 269.308  Negative charged surface: 161.664  Volume: 200.75
  Hydrophobic surface: 263.959  Hydrophilic surface: 167.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02445811
NCID-ZINC05179382