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


ENAMINE-ZINC03532835

 MMsINC code: MMs01494613
Type: Neutral
Formula: C18H12N2O3
SMILES:   o1nc(-c2ccccc2)c(C(Oc2ccc(cc2)C#N)=O)c1C
InChI:   InChI=1/C18H12N2O3/c1-12-16(17(20-23-12)14-5-3-2-4-6-14)18(21)22-15-9-7-13(11-19)8-10-15/h2-10H,1H3

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)=92.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.305 g/mol  logS: -5.20479  SlogP: 3.7409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318325  Sterimol/B1: 2.39119  Sterimol/B2: 2.87218  Sterimol/B3: 3.07683
  Sterimol/B4: 9.55772  Sterimol/L: 15.6869 
 
 Surface and Volume Properties
  Accessible surface: 532.982  Positive charged surface: 244.865  Negative charged surface: 288.118  Volume: 284.375
  Hydrophobic surface: 395.309  Hydrophilic surface: 137.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.