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


PUBCHEM-ZINC05824884

 MMsINC code: MMs03402204
Type: Tautomer
Formula: C16H18N2O3
SMILES:   OC(=O)C(\N=C(/CC(=O)C)\C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H18N2O3/c1-10(7-11(2)19)18-15(16(20)21)8-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,15,17H,7-8H2,1-2H3,(H,20,21)/b18-10-/t15-/m1/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)=71.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.35976  SlogP: 2.60357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.435742  Sterimol/B1: 2.21335  Sterimol/B2: 2.22875  Sterimol/B3: 6.29308
  Sterimol/B4: 7.60277  Sterimol/L: 12.2316 
 
 Surface and Volume Properties
  Accessible surface: 498.408  Positive charged surface: 316.245  Negative charged surface: 179.886  Volume: 278.625
  Hydrophobic surface: 351.446  Hydrophilic surface: 146.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03402203
PUBCHEM-ZINC05824884