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


APOLLO-ZINC02574116

 MMsINC code: MMs00054887
Type: Neutral
Formula: C13H11NO2
SMILES:   OC(=O)c1ccc(cc1)-c1cc(N)ccc1
InChI:   InChI=1/C13H11NO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,14H2,(H,15,16)

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)=62.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -3.50154  SlogP: 2.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.40328e-07  Sterimol/B1: 2.09761  Sterimol/B2: 2.10215  Sterimol/B3: 2.45679
  Sterimol/B4: 5.73071  Sterimol/L: 13.9057 
 
 Surface and Volume Properties
  Accessible surface: 417.051  Positive charged surface: 219.88  Negative charged surface: 186.1  Volume: 207.625
  Hydrophobic surface: 262.938  Hydrophilic surface: 154.113
 
 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:  
   

Ions/Tautomers related molecules


MMs00054888
APOLLO-ZINC02574116