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


PUBCHEM-ZINC06863146

 MMsINC code: MMs03881379
Type: Ionized
Formula: C20H14N3O7-
SMILES:   O=C1N(CCC(=O)[O-])C(=O)c2c1cc(NC(=O)\C=C\c1ccc([N+](=O)[O-])
cc1)cc2
InChI:   InChI=1/C20H15N3O7/c24-17(8-3-12-1-5-14(6-2-12)23(29)30)21-13-4-7-15-16(11-13)20(28)22(19(15)27)10-9-18(25)26/h1-8,11H,9-10H2,(H,21,24)(H,25,26)/p-1/b8-3+

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)=51.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.346 g/mol  logS: -5.33898  SlogP: 0.9827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136933  Sterimol/B1: 2.70025  Sterimol/B2: 2.85756  Sterimol/B3: 3.35678
  Sterimol/B4: 6.68248  Sterimol/L: 22.5271 
 
 Surface and Volume Properties
  Accessible surface: 661.031  Positive charged surface: 297.405  Negative charged surface: 363.627  Volume: 349.375
  Hydrophobic surface: 356.963  Hydrophilic surface: 304.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03881378
PUBCHEM-ZINC06863146