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


CHEMBLOCK-ZINC00128000

 MMsINC code: MMs00500596
Type: Tautomer
Formula: C18H15NO3
SMILES:   O=C1C(C(=O)C)C(N(C1=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H15NO3/c1-12(20)15-16(13-8-4-2-5-9-13)19(18(22)17(15)21)14-10-6-3-7-11-14/h2-11,15-16H,1H3/t15-,16-/m0/s1

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)=72.2094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -3.82426  SlogP: 2.6443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210022  Sterimol/B1: 3.0485  Sterimol/B2: 3.54808  Sterimol/B3: 4.79776
  Sterimol/B4: 7.4009  Sterimol/L: 13.3527 
 
 Surface and Volume Properties
  Accessible surface: 507.22  Positive charged surface: 260.202  Negative charged surface: 247.017  Volume: 279.125
  Hydrophobic surface: 404.672  Hydrophilic surface: 102.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00500592
CHEMBLOCK-ZINC00128000