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


AURORAFEINCHEMIE-ZINC04000339

 MMsINC code: MMs00460582
Type: Ionized
Formula: C18H23N2O6-
SMILES:   O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C18H24N2O6/c1-9(2)13(18(22)23)19-17(21)11-7-10-8-12(24-4)15(25-5)16(26-6)14(10)20(11)3/h7-9,13H,1-6H3,(H,19,21)(H,22,23)/p-1/t13-/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)=78.7198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.39 g/mol  logS: -3.00602  SlogP: 1.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642256  Sterimol/B1: 2.33443  Sterimol/B2: 4.89537  Sterimol/B3: 5.16646
  Sterimol/B4: 6.02013  Sterimol/L: 16.7233 
 
 Surface and Volume Properties
  Accessible surface: 627.068  Positive charged surface: 457.204  Negative charged surface: 164.088  Volume: 346
  Hydrophobic surface: 471.071  Hydrophilic surface: 155.997
 
 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:


MMs00460581
AURORAFEINCHEMIE-ZINC04000339