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


PUBCHEM-ZINC05358312

 MMsINC code: MMs03247743
Type: Neutral
Formula: C9H16O2
SMILES:   O(C(=O)CC\C=C\C(C)C)C
InChI:   InChI=1/C9H16O2/c1-8(2)6-4-5-7-9(10)11-3/h4,6,8H,5,7H2,1-3H3/b6-4+

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)=11.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.24652  SlogP: 2.1518  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525786  Sterimol/B1: 2.25646  Sterimol/B2: 2.57239  Sterimol/B3: 3.40222
  Sterimol/B4: 4.87852  Sterimol/L: 14.1887 
 
 Surface and Volume Properties
  Accessible surface: 411.047  Positive charged surface: 313.882  Negative charged surface: 97.1655  Volume: 177
  Hydrophobic surface: 312.614  Hydrophilic surface: 98.433
 
 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.