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


PUBCHEM-ZINC05651328

 MMsINC code: MMs03337562
Type: Neutral
Formula: C8H16O2
SMILES:   O1C(C)C(O)CC1(CC)C
InChI:   InChI=1/C8H16O2/c1-4-8(3)5-7(9)6(2)10-8/h6-7,9H,4-5H2,1-3H3/t6-,7+,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)=40.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.06465  SlogP: 1.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235318  Sterimol/B1: 3.00607  Sterimol/B2: 3.33957  Sterimol/B3: 3.40607
  Sterimol/B4: 4.6592  Sterimol/L: 10.2442 
 
 Surface and Volume Properties
  Accessible surface: 346.552  Positive charged surface: 252.818  Negative charged surface: 93.7348  Volume: 158.875
  Hydrophobic surface: 235.617  Hydrophilic surface: 110.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.