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


OTAVA-ZINC05234386

 MMsINC code: MMs02589629
Type: Neutral
Formula: C19H11NO4
SMILES:   O=C1N(O)C(=O)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1
InChI:   InChI=1/C19H11NO4/c21-17(11-5-2-1-3-6-11)13-9-10-15-16-12(13)7-4-8-14(16)18(22)20(24)19(15)23/h1-10,24H

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)=111.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.3 g/mol  logS: -5.7948  SlogP: 3.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109282  Sterimol/B1: 2.95397  Sterimol/B2: 4.52502  Sterimol/B3: 5.31565
  Sterimol/B4: 5.61033  Sterimol/L: 15.1653 
 
 Surface and Volume Properties
  Accessible surface: 509.032  Positive charged surface: 243.219  Negative charged surface: 258.611  Volume: 281.25
  Hydrophobic surface: 346.021  Hydrophilic surface: 163.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.