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


NCID-ZINC04692564

 MMsINC code: MMs02394068
Type: Neutral
Formula: C16H24O
SMILES:   OC(\C=C\C=1C(CCCC=1C)(C)C)(CC#C)C
InChI:   InChI=1/C16H24O/c1-6-10-16(5,17)12-9-14-13(2)8-7-11-15(14,3)4/h1,9,12,17H,7-8,10-11H2,2-5H3/b12-9+/t16-/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)=65.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.367 g/mol  logS: -4.46787  SlogP: 3.84351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116014  Sterimol/B1: 2.4118  Sterimol/B2: 3.31292  Sterimol/B3: 3.87146
  Sterimol/B4: 6.88829  Sterimol/L: 14.6949 
 
 Surface and Volume Properties
  Accessible surface: 482.642  Positive charged surface: 312.684  Negative charged surface: 169.959  Volume: 265.625
  Hydrophobic surface: 389.416  Hydrophilic surface: 93.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.