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


NCID-ZINC01726450

 MMsINC code: MMs02350144
Type: Ionized
Formula: C9H8NO4-
SMILES:   Oc1cc(ccc1NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C9H9NO4/c1-5(11)10-7-3-2-6(9(13)14)4-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1

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)=26.2364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.166 g/mol  logS: -1.46223  SlogP: -0.2859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00893354  Sterimol/B1: 2.37776  Sterimol/B2: 2.37946  Sterimol/B3: 3.79312
  Sterimol/B4: 4.40918  Sterimol/L: 12.8335 
 
 Surface and Volume Properties
  Accessible surface: 374.617  Positive charged surface: 189.399  Negative charged surface: 185.218  Volume: 171.25
  Hydrophobic surface: 194.564  Hydrophilic surface: 180.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02350143
NCID-ZINC01726450