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


PUBCHEM-ZINC05132424

 MMsINC code: MMs03207388
Type: Neutral
Formula: C20H30O2
SMILES:   OC(=O)C(=C)C1CC\C(=C\CC\C(=C\CC\C(=C/C1)\C)\C)\C
InChI:   InChI=1/C20H30O2/c1-15-7-5-9-16(2)11-13-19(18(4)20(21)22)14-12-17(3)10-6-8-15/h7,10-11,19H,4-6,8-9,12-14H2,1-3H3,(H,21,22)/b15-7-,16-11+,17-10-/t19-/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)=148.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.19362  SlogP: 5.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28291  Sterimol/B1: 3.17231  Sterimol/B2: 4.33125  Sterimol/B3: 5.7579
  Sterimol/B4: 7.35367  Sterimol/L: 13.4556 
 
 Surface and Volume Properties
  Accessible surface: 541.412  Positive charged surface: 354.914  Negative charged surface: 186.498  Volume: 331.375
  Hydrophobic surface: 401.598  Hydrophilic surface: 139.814
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03207389
PUBCHEM-ZINC05132424