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


IBS-ZINC04662511

 MMsINC code: MMs01887975
Type: Ionized
Formula: C22H19N2O6-
SMILES:   O(C(C(=O)[O-])C)c1ccc(cc1)\C=C/1\C(=O)N(c2cc(C)c(cc2)C)C(=O)
NC\1=O
InChI:   InChI=1/C22H20N2O6/c1-12-4-7-16(10-13(12)2)24-20(26)18(19(25)23-22(24)29)11-15-5-8-17(9-6-15)30-14(3)21(27)28/h4-11,14H,1-3H3,(H,27,28)(H,23,25,29)/p-1/b18-11-/t14-/m0/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)=78.4624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.402 g/mol  logS: -6.11069  SlogP: 1.48704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061107  Sterimol/B1: 2.0444  Sterimol/B2: 3.56408  Sterimol/B3: 3.76525
  Sterimol/B4: 10.9702  Sterimol/L: 15.8798 
 
 Surface and Volume Properties
  Accessible surface: 660.317  Positive charged surface: 357.844  Negative charged surface: 302.473  Volume: 373.375
  Hydrophobic surface: 417.124  Hydrophilic surface: 243.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01887974
IBS-ZINC04662511