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


PUBCHEM-ZINC06534965

 MMsINC code: MMs03786256
Type: Neutral
Formula: C9H9NO4
SMILES:   Oc1cc(ccc1)C(=O)NCC(O)=O
InChI:   InChI=1/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

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)=34.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.1649  SlogP: 0.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00977767  Sterimol/B1: 2.37174  Sterimol/B2: 2.37705  Sterimol/B3: 2.55943
  Sterimol/B4: 5.55191  Sterimol/L: 13.3657 
 
 Surface and Volume Properties
  Accessible surface: 387.234  Positive charged surface: 220.648  Negative charged surface: 166.586  Volume: 171
  Hydrophobic surface: 187.668  Hydrophilic surface: 199.566
 
 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


MMs03786257
PUBCHEM-ZINC06534965