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


PUBCHEM-ZINC05457252

 MMsINC code: MMs03275236
Type: Neutral
Formula: C20H32O
SMILES:   O=C\C=C(/CCC=1C2(C(CCC=1C)C(CCC2)(C)C)C)\C
InChI:   InChI=1/C20H32O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,14,18H,6-10,12-13H2,1-5H3/b15-11+/t18-,20-/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)=138.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -6.77038  SlogP: 5.8547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124988  Sterimol/B1: 2.3448  Sterimol/B2: 3.92057  Sterimol/B3: 3.96265
  Sterimol/B4: 7.11745  Sterimol/L: 15.5828 
 
 Surface and Volume Properties
  Accessible surface: 526.073  Positive charged surface: 355.977  Negative charged surface: 170.096  Volume: 321.75
  Hydrophobic surface: 416.307  Hydrophilic surface: 109.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.