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


ENAMINE-ZINC03394054

 MMsINC code: MMs01415542
Type: Ionized
Formula: C18H15N2O4-
SMILES:   O(C)c1ccc(OC)cc1-c1nn(cc1C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C18H16N2O4/c1-23-13-8-9-16(24-2)14(10-13)17-15(18(21)22)11-20(19-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22)/p-1

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)=85.6311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.328 g/mol  logS: -4.26458  SlogP: 1.92  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867388  Sterimol/B1: 2.36837  Sterimol/B2: 3.11682  Sterimol/B3: 4.34624
  Sterimol/B4: 8.34424  Sterimol/L: 15.563 
 
 Surface and Volume Properties
  Accessible surface: 564.426  Positive charged surface: 333.321  Negative charged surface: 231.104  Volume: 303.25
  Hydrophobic surface: 451.848  Hydrophilic surface: 112.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01415541
ENAMINE-ZINC03394054