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


PUBCHEM-ZINC05160554

 MMsINC code: MMs03216159
Type: Neutral
Formula: C9H9NO4
SMILES:   Oc1cccc(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C9H9NO4/c1-5(11)10-8-6(9(13)14)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11)(H,13,14)

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)=60.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.20178  SlogP: 1.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506878  Sterimol/B1: 2.65061  Sterimol/B2: 2.72896  Sterimol/B3: 4.79371
  Sterimol/B4: 5.04498  Sterimol/L: 10.9708 
 
 Surface and Volume Properties
  Accessible surface: 366.949  Positive charged surface: 226.468  Negative charged surface: 140.481  Volume: 172.25
  Hydrophobic surface: 203.384  Hydrophilic surface: 163.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03216160
PUBCHEM-ZINC05160554