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


ALFAAESAR-ZINC02045711

 MMsINC code: MMs00022548
Type: Neutral
Formula: C11H14O
SMILES:   OC(CC=C)(C)c1ccccc1
InChI:   InChI=1/C11H14O/c1-3-9-11(2,12)10-7-5-4-6-8-10/h3-8,12H,1,9H2,2H3/t11-/m1/s1

Download   format file 
Drug Similarity  |  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)=52.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.17471  SlogP: 2.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12257  Sterimol/B1: 2.05532  Sterimol/B2: 2.77189  Sterimol/B3: 4.61576
  Sterimol/B4: 4.99795  Sterimol/L: 12.2993 
 
 Surface and Volume Properties
  Accessible surface: 381.105  Positive charged surface: 222.851  Negative charged surface: 158.254  Volume: 181.125
  Hydrophobic surface: 290.624  Hydrophilic surface: 90.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.