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


APOLLO-ZINC00121380

 MMsINC code: MMs00043023
Type: Ionized
Formula: C10H8NO4-
SMILES:   O1c2c(N(CCC(=O)[O-])C1=O)cccc2
InChI:   InChI=1/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)/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)=20.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.177 g/mol  logS: -2.19458  SlogP: 0.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727532  Sterimol/B1: 2.54437  Sterimol/B2: 2.75514  Sterimol/B3: 3.26322
  Sterimol/B4: 6.58039  Sterimol/L: 11.876 
 
 Surface and Volume Properties
  Accessible surface: 380.748  Positive charged surface: 192.388  Negative charged surface: 188.36  Volume: 179
  Hydrophobic surface: 215.975  Hydrophilic surface: 164.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00043022
APOLLO-ZINC00121380