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


AURORAFEINCHEMIE-ZINC02007905

 MMsINC code: MMs00449272
Type: Neutral
Formula: C9H7NO5
SMILES:   OC(=O)c1ccccc1NC(=O)C(O)=O
InChI:   InChI=1/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)

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)=61.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.157 g/mol  logS: -1.55221  SlogP: 0.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101287  Sterimol/B1: 2.30501  Sterimol/B2: 2.38943  Sterimol/B3: 3.35248
  Sterimol/B4: 6.47357  Sterimol/L: 11.9464 
 
 Surface and Volume Properties
  Accessible surface: 380.084  Positive charged surface: 203.442  Negative charged surface: 176.642  Volume: 171.5
  Hydrophobic surface: 150.774  Hydrophilic surface: 229.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs00449273
AURORAFEINCHEMIE-ZINC02007905