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


PUBCHEM-ZINC03870535

MMsINC code: MMs03079693

Type: Ionized
Formula: C23H19N4O8-3
SMILES:   O=C1N=C(Nc2c1cc(cc2)CC(C(=O)[O-])c1ccc(cc1)C(=O)NC(CCC(=O)[O
-])C(=O)[O-])N
InChI:   InChI=1/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/p-3/t14-,17+/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)=80.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.425 g/mol  logS: -4.87631  SlogP: -2.97843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462543  Sterimol/B1: 2.92714  Sterimol/B2: 3.15821  Sterimol/B3: 5.76574
  Sterimol/B4: 6.61361  Sterimol/L: 22.2567 
 
 Surface and Volume Properties
  Accessible surface: 740.601  Positive charged surface: 371.272  Negative charged surface: 369.329  Volume: 413.5
  Hydrophobic surface: 296.118  Hydrophilic surface: 444.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 6  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

  search links for this molecule:  
   
Parent related molecule:


MMs03079692
PUBCHEM-ZINC03870535