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


PUBCHEM-ZINC03601696

 MMsINC code: MMs03019061
Type: Neutral
Formula: C12H15NO2
SMILES:   OC(=O)C(C)c1ccc(NCC=C)cc1
InChI:   InChI=1/C12H15NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15)/t9-/m0/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)=41.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -1.91021  SlogP: 2.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747606  Sterimol/B1: 2.36949  Sterimol/B2: 2.69602  Sterimol/B3: 4.70036
  Sterimol/B4: 5.08287  Sterimol/L: 14.9412 
 
 Surface and Volume Properties
  Accessible surface: 446.334  Positive charged surface: 274.027  Negative charged surface: 172.307  Volume: 211.75
  Hydrophobic surface: 263.798  Hydrophilic surface: 182.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03019062
PUBCHEM-ZINC03601696