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


ALFAAESAR-ZINC02576149

 MMsINC code: MMs00024076
Type: Neutral
Formula: C11H13NO
SMILES:   O(C(C)(C)C)c1ccc(cc1)C#N
InChI:   InChI=1/C11H13NO/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7H,1-3H3

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)=113.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -2.76782  SlogP: 2.73558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116232  Sterimol/B1: 2.40074  Sterimol/B2: 2.80835  Sterimol/B3: 4.82906
  Sterimol/B4: 4.99348  Sterimol/L: 12.9569 
 
 Surface and Volume Properties
  Accessible surface: 388.786  Positive charged surface: 228.189  Negative charged surface: 160.596  Volume: 185.125
  Hydrophobic surface: 253.349  Hydrophilic surface: 135.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.