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


NCID-ZINC01700584

 MMsINC code: MMs02330317
Type: Tautomer
Formula: C12H15NO2
SMILES:   O=C(\C(=C(/O)\Nc1ccccc1)\C)CC
InChI:   InChI=1/C12H15NO2/c1-3-11(14)9(2)12(15)13-10-7-5-4-6-8-10/h4-8,13,15H,3H2,1-2H3/b12-9+

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)=50.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -1.97463  SlogP: 2.8671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877924  Sterimol/B1: 1.969  Sterimol/B2: 2.74268  Sterimol/B3: 3.44873
  Sterimol/B4: 6.41244  Sterimol/L: 13.0025 
 
 Surface and Volume Properties
  Accessible surface: 428.14  Positive charged surface: 274.02  Negative charged surface: 154.12  Volume: 209
  Hydrophobic surface: 342.508  Hydrophilic surface: 85.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs02330316
NCID-ZINC01700584