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


NCID-ZINC04683733

 MMsINC code: MMs02393172
Type: Neutral
Formula: C18H30O2
SMILES:   OC1CCC2C3C(C4C(CC(O)CC4)CC3)CCC12C
InChI:   InChI=1/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14+,15-,16-,17-,18-/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)=103.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.436 g/mol  logS: -4.1372  SlogP: 3.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198845  Sterimol/B1: 2.23931  Sterimol/B2: 3.6304  Sterimol/B3: 5.20424
  Sterimol/B4: 5.30078  Sterimol/L: 12.4401 
 
 Surface and Volume Properties
  Accessible surface: 474.936  Positive charged surface: 379.953  Negative charged surface: 94.9834  Volume: 287.25
  Hydrophobic surface: 370.491  Hydrophilic surface: 104.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.