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


PUBCHEM-ZINC00581669

 MMsINC code: MMs02709748
Type: Neutral
Formula: C16H13NO2
SMILES:   OC(=O)c1ccc(cc1)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C16H13NO2/c18-16(19)14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17/h1-10H,11H2,(H,18,19)

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)=54.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -3.30609  SlogP: 3.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123028  Sterimol/B1: 2.75549  Sterimol/B2: 2.85656  Sterimol/B3: 4.53852
  Sterimol/B4: 6.46786  Sterimol/L: 13.2484 
 
 Surface and Volume Properties
  Accessible surface: 474.37  Positive charged surface: 253.829  Negative charged surface: 214.697  Volume: 245.875
  Hydrophobic surface: 352.283  Hydrophilic surface: 122.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02709749
PUBCHEM-ZINC00581669