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


CHEMDIV-ZINC00507512

 MMsINC code: MMs00854279
Type: Neutral
Formula: C17H15NO4
SMILES:   O=C1N(c2ccccc2C(OC)=O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H15NO4/c1-22-17(21)11-4-2-3-5-12(11)18-15(19)13-9-6-7-10(8-9)14(13)16(18)20/h2-7,9-10,13-14H,8H2,1H3/t9-,10+,13-,14-/m0/s1

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)=162.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -2.7435  SlogP: 1.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962076  Sterimol/B1: 2.0051  Sterimol/B2: 3.93034  Sterimol/B3: 4.11298
  Sterimol/B4: 9.01044  Sterimol/L: 12.7938 
 
 Surface and Volume Properties
  Accessible surface: 504.816  Positive charged surface: 324.714  Negative charged surface: 180.102  Volume: 271.125
  Hydrophobic surface: 392.197  Hydrophilic surface: 112.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.