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


ACROSORGANICS-ZINC03860837

 MMsINC code: MMs00015590
Type: Neutral
Formula: C8H14O
SMILES:   O=C1C(CCCC1C)C
InChI:   InChI=1/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3/t6-,7-/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)=15.3049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.15687  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271566  Sterimol/B1: 2.30991  Sterimol/B2: 2.56066  Sterimol/B3: 3.95167
  Sterimol/B4: 5.24637  Sterimol/L: 9.14084 
 
 Surface and Volume Properties
  Accessible surface: 312.129  Positive charged surface: 221.973  Negative charged surface: 90.1559  Volume: 141.625
  Hydrophobic surface: 240.74  Hydrophilic surface: 71.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.