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


PUBCHEM-ZINC05325889

 MMsINC code: MMs03240271
Type: Neutral
Formula: C9H12N2O2
SMILES:   O(CC)C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C9H12N2O2/c1-3-13-9(12)11-8-6-7(2)4-5-10-8/h4-6H,3H2,1-2H3,(H,10,11,12)

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)=10.0776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.51804  SlogP: 1.95842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152701  Sterimol/B1: 2.41635  Sterimol/B2: 2.51958  Sterimol/B3: 2.94158
  Sterimol/B4: 4.96078  Sterimol/L: 14.3132 
 
 Surface and Volume Properties
  Accessible surface: 407.662  Positive charged surface: 291.688  Negative charged surface: 115.974  Volume: 178.25
  Hydrophobic surface: 304.425  Hydrophilic surface: 103.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.