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


NCID-ZINC01858776

 MMsINC code: MMs02372911
Type: Neutral
Formula: C17H24O2
SMILES:   OC(CC)C#CC#CC(O)\C=C/CCCCCC=C
InChI:   InChI=1/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3,10,14,16-19H,1,4-9H2,2H3/b14-10-/t16-,17-/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)=27.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.377 g/mol  logS: -5.13627  SlogP: 2.81772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245178  Sterimol/B1: 3.41894  Sterimol/B2: 3.48608  Sterimol/B3: 3.85154
  Sterimol/B4: 4.12895  Sterimol/L: 22.84 
 
 Surface and Volume Properties
  Accessible surface: 629.835  Positive charged surface: 392.133  Negative charged surface: 185.507  Volume: 297
  Hydrophobic surface: 417.457  Hydrophilic surface: 212.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.