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


PUBCHEM-ZINC05761271

 MMsINC code: MMs03374531
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(CCC1(O)C(C)C)(C=C)C
InChI:   InChI=1/C10H18O2/c1-5-9(4)6-7-10(11,12-9)8(2)3/h5,8,11H,1,6-7H2,2-4H3/t9-,10+/m1/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)=24.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.69317  SlogP: 2.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251964  Sterimol/B1: 2.64528  Sterimol/B2: 2.94938  Sterimol/B3: 4.14327
  Sterimol/B4: 5.22019  Sterimol/L: 10.6057 
 
 Surface and Volume Properties
  Accessible surface: 381.038  Positive charged surface: 261.756  Negative charged surface: 119.282  Volume: 190.125
  Hydrophobic surface: 260.511  Hydrophilic surface: 120.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.