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


SIAL-ZINC04825477

 MMsINC code: MMs03926099
Type: Neutral
Formula: C7H10O
SMILES:   O=C\C=C\C=C(C)C
InChI:   InChI=1/C7H10O/c1-7(2)5-3-4-6-8/h3-6H,1-2H3/b4-3+

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)=19.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -1.91284  SlogP: 1.7077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312109  Sterimol/B1: 1.969  Sterimol/B2: 2.09776  Sterimol/B3: 2.51238
  Sterimol/B4: 4.71866  Sterimol/L: 11.1705 
 
 Surface and Volume Properties
  Accessible surface: 316.354  Positive charged surface: 189.278  Negative charged surface: 127.077  Volume: 127
  Hydrophobic surface: 242.03  Hydrophilic surface: 74.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.