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


ENAMINE-ZINC04206296

 MMsINC code: MMs01534113
Type: Neutral
Formula: C18H15N2O3-
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C18H16N2O3/c1-23-15-9-7-14(8-10-15)17-16(18(21)22)12-20(19-17)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(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)=72.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.329 g/mol  logS: -4.15824  SlogP: 2.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964738  Sterimol/B1: 2.87745  Sterimol/B2: 3.79562  Sterimol/B3: 4.70951
  Sterimol/B4: 6.61121  Sterimol/L: 16.9621 
 
 Surface and Volume Properties
  Accessible surface: 556.557  Positive charged surface: 331.323  Negative charged surface: 225.234  Volume: 295.125
  Hydrophobic surface: 432.84  Hydrophilic surface: 123.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs01534114
ENAMINE-ZINC04206296