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


NCID-ZINC01602041

 MMsINC code: MMs02254920
Type: Neutral
Formula: C8H14O2
SMILES:   OC1CC(C)=C(CC1O)C
InChI:   InChI=1/C8H14O2/c1-5-3-7(9)8(10)4-6(5)2/h7-10H,3-4H2,1-2H3/t7-,8-/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)=45.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -0.26476  SlogP: 0.8384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122804  Sterimol/B1: 2.56362  Sterimol/B2: 2.78839  Sterimol/B3: 3.03671
  Sterimol/B4: 5.20414  Sterimol/L: 9.04992 
 
 Surface and Volume Properties
  Accessible surface: 333.527  Positive charged surface: 244.163  Negative charged surface: 89.3642  Volume: 149.5
  Hydrophobic surface: 231.696  Hydrophilic surface: 101.831
 
 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.