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


PUBCHEM-ZINC05456902

 MMsINC code: MMs03275082
Type: Neutral
Formula: C20H26O
SMILES:   O=C\C=C(\C=C/C=C(\C=C\C=1C(CC=CC=1C)(C)C)/C)/C
InChI:   InChI=1/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13-

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)=105.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.427 g/mol  logS: -7.10952  SlogP: 5.4929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128865  Sterimol/B1: 2.42103  Sterimol/B2: 2.58129  Sterimol/B3: 6.24685
  Sterimol/B4: 6.60904  Sterimol/L: 14.9413 
 
 Surface and Volume Properties
  Accessible surface: 576.924  Positive charged surface: 364.881  Negative charged surface: 212.044  Volume: 318
  Hydrophobic surface: 464.155  Hydrophilic surface: 112.769
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.