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


ALFAAESAR-ZINC02508057

 MMsINC code: MMs00023224
Type: Neutral
Formula: C9H12O
SMILES:   OC(C)c1ccccc1C
InChI:   InChI=1/C9H12O/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8,10H,1-2H3/t8-/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)=37.9837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -1.95703  SlogP: 2.14382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130925  Sterimol/B1: 2.22279  Sterimol/B2: 2.6996  Sterimol/B3: 3.18242
  Sterimol/B4: 6.21252  Sterimol/L: 10.0583 
 
 Surface and Volume Properties
  Accessible surface: 326.285  Positive charged surface: 187.975  Negative charged surface: 138.309  Volume: 149.75
  Hydrophobic surface: 264.098  Hydrophilic surface: 62.187
 
 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.