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


CHEMDIV-ZINC00853022

 MMsINC code: MMs00858965
Type: Ionized
Formula: C21H11N2O5-
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(=O)[O-])c1ncccc1
InChI:   InChI=1/C21H12N2O5/c24-18(12-4-6-13(7-5-12)21(27)28)14-8-9-15-16(11-14)20(26)23(19(15)25)17-3-1-2-10-22-17/h1-11H,(H,27,28)/p-1

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)=86.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.328 g/mol  logS: -5.11437  SlogP: 1.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355708  Sterimol/B1: 3.08696  Sterimol/B2: 3.62658  Sterimol/B3: 4.5566
  Sterimol/B4: 5.75008  Sterimol/L: 18.56 
 
 Surface and Volume Properties
  Accessible surface: 592.82  Positive charged surface: 287.529  Negative charged surface: 305.291  Volume: 325.5
  Hydrophobic surface: 381.559  Hydrophilic surface: 211.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs00858964
CHEMDIV-ZINC00853022