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


AURORAFEINCHEMIE-ZINC04000386

 MMsINC code: MMs00460621
Type: Ionized
Formula: C19H25N2O6-
SMILES:   O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C19H26N2O6/c1-7-10(2)14(19(23)24)20-18(22)12-8-11-9-13(25-4)16(26-5)17(27-6)15(11)21(12)3/h8-10,14H,7H2,1-6H3,(H,20,22)(H,23,24)/p-1/t10-,14+/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)=80.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.417 g/mol  logS: -3.52124  SlogP: 1.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106537  Sterimol/B1: 2.21023  Sterimol/B2: 4.81947  Sterimol/B3: 6.2159
  Sterimol/B4: 7.00487  Sterimol/L: 16.3839 
 
 Surface and Volume Properties
  Accessible surface: 651.462  Positive charged surface: 472.314  Negative charged surface: 172.858  Volume: 363.875
  Hydrophobic surface: 489.198  Hydrophilic surface: 162.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00460620
AURORAFEINCHEMIE-ZINC04000386