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


PUBCHEM-ZINC05179011

 MMsINC code: MMs03221187
Type: Neutral
Formula: C10H18O
SMILES:   OC(CC\C=C(\C=C)/C)(C)C
InChI:   InChI=1/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7-

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)=43.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.71236  SlogP: 2.6698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114523  Sterimol/B1: 2.48048  Sterimol/B2: 3.3186  Sterimol/B3: 3.74461
  Sterimol/B4: 5.44829  Sterimol/L: 11.8601 
 
 Surface and Volume Properties
  Accessible surface: 394.989  Positive charged surface: 254.144  Negative charged surface: 140.845  Volume: 184.375
  Hydrophobic surface: 276.884  Hydrophilic surface: 118.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.