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


COMGENEX-ZINC06712497

 MMsINC code: MMs01191909
Type: Ionized
Formula: C24H18FN2O4-
SMILES:   Fc1cc(ccc1)C(CC(=O)[O-])c1c2cc([N+](=O)[O-])ccc2n(c1)Cc1cccc
c1
InChI:   InChI=1/C24H19FN2O4/c25-18-8-4-7-17(11-18)20(13-24(28)29)22-15-26(14-16-5-2-1-3-6-16)23-10-9-19(27(30)31)12-21(22)23/h1-12,15,20H,13-14H2,(H,28,29)/p-1/t20-/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)=78.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.416 g/mol  logS: -6.2376  SlogP: 4.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156847  Sterimol/B1: 4.24059  Sterimol/B2: 4.72305  Sterimol/B3: 5.44395
  Sterimol/B4: 8.17119  Sterimol/L: 16.1613 
 
 Surface and Volume Properties
  Accessible surface: 649.566  Positive charged surface: 289.672  Negative charged surface: 356.612  Volume: 380.5
  Hydrophobic surface: 480.533  Hydrophilic surface: 169.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01191908
COMGENEX-ZINC06712497