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


PUBCHEM-ZINC02057617

 MMsINC code: MMs02867231
Type: Neutral
Formula: C11H13NO4
SMILES:   O(CC(=O)Nc1ccccc1C(O)=O)CC
InChI:   InChI=1/C11H13NO4/c1-2-16-7-10(13)12-9-6-4-3-5-8(9)11(14)15/h3-6H,2,7H2,1H3,(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)=58.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -2.02622  SlogP: 1.3598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202587  Sterimol/B1: 2.54721  Sterimol/B2: 3.22719  Sterimol/B3: 4.3168
  Sterimol/B4: 5.41145  Sterimol/L: 14.4081 
 
 Surface and Volume Properties
  Accessible surface: 448.094  Positive charged surface: 296.084  Negative charged surface: 152.01  Volume: 207.75
  Hydrophobic surface: 295.706  Hydrophilic surface: 152.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02867232
PUBCHEM-ZINC02057617