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


SIAL-ZINC04825592

 MMsINC code: MMs03926108
Type: Neutral
Formula: C9H12O2
SMILES:   OC1CC(=O)C(CC=C)=C1C
InChI:   InChI=1/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3/t8-/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)=14.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.28752  SlogP: 1.2127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162276  Sterimol/B1: 1.969  Sterimol/B2: 2.77322  Sterimol/B3: 3.29265
  Sterimol/B4: 6.44946  Sterimol/L: 10.3179 
 
 Surface and Volume Properties
  Accessible surface: 355.004  Positive charged surface: 227.148  Negative charged surface: 127.856  Volume: 158.375
  Hydrophobic surface: 217.932  Hydrophilic surface: 137.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.