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


ENAMINE-ZINC03342700

 MMsINC code: MMs01384155
Type: Ionized
Formula: C17H14NO4-
SMILES:   o1nc(C)c(COc2cc3c(cc2C(=O)[O-])cccc3)c1C
InChI:   InChI=1/C17H15NO4/c1-10-15(11(2)22-18-10)9-21-16-8-13-6-4-3-5-12(13)7-14(16)17(19)20/h3-8H,9H2,1-2H3,(H,19,20)/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)=52.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.302 g/mol  logS: -4.58402  SlogP: 2.65354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236749  Sterimol/B1: 2.20996  Sterimol/B2: 2.76025  Sterimol/B3: 2.95071
  Sterimol/B4: 8.5952  Sterimol/L: 14.9482 
 
 Surface and Volume Properties
  Accessible surface: 509.985  Positive charged surface: 250.365  Negative charged surface: 249.202  Volume: 277.625
  Hydrophobic surface: 411.444  Hydrophilic surface: 98.541
 
 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:  
   
Parent related molecule:


MMs01384154
ENAMINE-ZINC03342700