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


NCID-ZINC01698667

 MMsINC code: MMs02328977
Type: Neutral
Formula: C12H15NO2
SMILES:   O=C1N(CC=C)C(=O)C2C1CC(=CC2)C
InChI:   InChI=1/C12H15NO2/c1-3-6-13-11(14)9-5-4-8(2)7-10(9)12(13)15/h3-4,9-10H,1,5-7H2,2H3/t9-,10+/m1/s1

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)=6.25302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -0.95136  SlogP: 1.5137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106298  Sterimol/B1: 2.83727  Sterimol/B2: 3.00047  Sterimol/B3: 4.00759
  Sterimol/B4: 4.8363  Sterimol/L: 13.2983 
 
 Surface and Volume Properties
  Accessible surface: 414.04  Positive charged surface: 260.526  Negative charged surface: 153.515  Volume: 206.875
  Hydrophobic surface: 281.38  Hydrophilic surface: 132.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.