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


NCID-ZINC06041934

 MMsINC code: MMs02520086
Type: Neutral
Formula: C20H30O2
SMILES:   O1C2CC(CC(=O)/C(=C\CC\C(=C/CCC12C)\C)/C)C(C)=C
InChI:   InChI=1/C20H30O2/c1-14(2)17-12-18(21)16(4)10-6-8-15(3)9-7-11-20(5)19(13-17)22-20/h9-10,17,19H,1,6-8,11-13H2,2-5H3/b15-9+,16-10+/t17-,19+,20+/m0/s1

Download   format file 
Drug Similarity  |  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)=194.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -3.81654  SlogP: 5.1521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.314149  Sterimol/B1: 3.72462  Sterimol/B2: 4.27174  Sterimol/B3: 4.63232
  Sterimol/B4: 5.39351  Sterimol/L: 12.7378 
 
 Surface and Volume Properties
  Accessible surface: 494.44  Positive charged surface: 328.38  Negative charged surface: 166.06  Volume: 327.125
  Hydrophobic surface: 433.378  Hydrophilic surface: 61.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.