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


APOLLO-ZINC00164821

 MMsINC code: MMs00047570
Type: Neutral
Formula: C11H13NO
SMILES:   O=C=Nc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C11H13NO/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,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)=55.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -3.33477  SlogP: 2.9514  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125722  Sterimol/B1: 2.37541  Sterimol/B2: 3.58533  Sterimol/B3: 4.11032
  Sterimol/B4: 4.87382  Sterimol/L: 11.9858 
 
 Surface and Volume Properties
  Accessible surface: 379.939  Positive charged surface: 224.129  Negative charged surface: 155.81  Volume: 186.75
  Hydrophobic surface: 237.026  Hydrophilic surface: 142.913
 
 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.