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


ASINEX-ZINC04993146

 MMsINC code: MMs00425390
Type: Ionized
Formula: C21H18NO6-
SMILES:   O(C)c1cc(ccc1)C1N(CCC(=O)[O-])C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C21H19NO6/c1-28-15-9-5-8-14(12-15)18-17(19(25)13-6-3-2-4-7-13)20(26)21(27)22(18)11-10-16(23)24/h2-9,12,18,26H,10-11H2,1H3,(H,23,24)/p-1/t18-/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)=59.8345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.376 g/mol  logS: -4.05119  SlogP: 1.509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.313103  Sterimol/B1: 2.44462  Sterimol/B2: 3.98967  Sterimol/B3: 5.9534
  Sterimol/B4: 8.84021  Sterimol/L: 13.8443 
 
 Surface and Volume Properties
  Accessible surface: 617.143  Positive charged surface: 347.338  Negative charged surface: 269.805  Volume: 349.875
  Hydrophobic surface: 408.014  Hydrophilic surface: 209.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00425386
ASINEX-ZINC04993146