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


IBS-ZINC04026512

 MMsINC code: MMs01874988
Type: Neutral
Formula: C17H26O3
SMILES:   O1C2C(C3C(CCC=C3)C1(CC(OC)=O)C)CCCC2
InChI:   InChI=1/C17H26O3/c1-17(11-16(18)19-2)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20-17/h3,7,12-15H,4-6,8-11H2,1-2H3/t12-,13+,14+,15+,17-/m1/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)=70.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.392 g/mol  logS: -2.72963  SlogP: 3.4796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.491072  Sterimol/B1: 2.37194  Sterimol/B2: 4.33204  Sterimol/B3: 6.53884
  Sterimol/B4: 6.55343  Sterimol/L: 10.5637 
 
 Surface and Volume Properties
  Accessible surface: 486.631  Positive charged surface: 388.535  Negative charged surface: 98.0959  Volume: 283.25
  Hydrophobic surface: 429.345  Hydrophilic surface: 57.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.