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


PUBCHEM-ZINC06031476

 MMsINC code: MMs03504041
Type: Neutral
Formula: C9H16O
SMILES:   OCC1CC(C=C(C1)C)C
InChI:   InChI=1/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9-10H,4-6H2,1-2H3/t7-,9+/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)=20.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.24367  SlogP: 1.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20055  Sterimol/B1: 2.29244  Sterimol/B2: 2.35826  Sterimol/B3: 4.14411
  Sterimol/B4: 6.57762  Sterimol/L: 9.85864 
 
 Surface and Volume Properties
  Accessible surface: 350.773  Positive charged surface: 270.634  Negative charged surface: 80.139  Volume: 160.625
  Hydrophobic surface: 269.467  Hydrophilic surface: 81.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.