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


PUBCHEM-ZINC01850970

 MMsINC code: MMs02825698
Type: Neutral
Formula: C10H14O
SMILES:   O=C1C(=CCCC1=C(C)C)C
InChI:   InChI=1/C10H14O/c1-7(2)9-6-4-5-8(3)10(9)11/h5H,4,6H2,1-3H3

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)=40.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -1.83741  SlogP: 2.632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091293  Sterimol/B1: 2.75345  Sterimol/B2: 2.80374  Sterimol/B3: 3.14804
  Sterimol/B4: 5.56829  Sterimol/L: 10.6124 
 
 Surface and Volume Properties
  Accessible surface: 360.515  Positive charged surface: 233.841  Negative charged surface: 126.674  Volume: 165.375
  Hydrophobic surface: 315.717  Hydrophilic surface: 44.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.