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


PUBCHEM-ZINC05820981

 MMsINC code: MMs03400008
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)C(CCCCC)CC#C
InChI:   InChI=1/C10H16O2/c1-3-5-6-8-9(7-4-2)10(11)12/h2,9H,3,5-8H2,1H3,(H,11,12)/t9-/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)=6.75056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.53152  SlogP: 2.29081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060536  Sterimol/B1: 2.89269  Sterimol/B2: 3.03843  Sterimol/B3: 3.54693
  Sterimol/B4: 4.1317  Sterimol/L: 14.4271 
 
 Surface and Volume Properties
  Accessible surface: 412.318  Positive charged surface: 278.404  Negative charged surface: 133.914  Volume: 187.625
  Hydrophobic surface: 302.949  Hydrophilic surface: 109.369
 
 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


MMs03400009
PUBCHEM-ZINC05820981