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


CHEMBRIDGE-ZINC02948719

 MMsINC code: MMs00743078
Type: Ionized
Formula: C18H19N2O6-
SMILES:   o1cccc1C(=O)N\C(=C\c1occc1)\C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C18H20N2O6/c1-11(2)9-14(18(23)24)20-16(21)13(10-12-5-3-7-25-12)19-17(22)15-6-4-8-26-15/h3-8,10-11,14H,9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/p-1/b13-10-/t14-/m0/s1

Download   format file 
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)=44.5737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.358 g/mol  logS: -5.3617  SlogP: 0.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105751  Sterimol/B1: 3.10195  Sterimol/B2: 5.57104  Sterimol/B3: 5.96489
  Sterimol/B4: 7.28238  Sterimol/L: 14.6103 
 
 Surface and Volume Properties
  Accessible surface: 612.448  Positive charged surface: 322.391  Negative charged surface: 290.057  Volume: 333.25
  Hydrophobic surface: 443.453  Hydrophilic surface: 168.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00743077
CHEMBRIDGE-ZINC02948719