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


IFLAB-ZINC01750811

 MMsINC code: MMs01985438
Type: Neutral
Formula: C13H17NO4
SMILES:   OC(=O)CCN(CCC(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C13H17NO4/c1-10-3-2-4-11(9-10)14(7-5-12(15)16)8-6-13(17)18/h2-4,9H,5-8H2,1H3,(H,15,16)(H,17,18)

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)=27.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -1.54173  SlogP: 1.75082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102634  Sterimol/B1: 2.32806  Sterimol/B2: 3.49352  Sterimol/B3: 4.42742
  Sterimol/B4: 7.97619  Sterimol/L: 13.3407 
 
 Surface and Volume Properties
  Accessible surface: 487.113  Positive charged surface: 293.519  Negative charged surface: 193.594  Volume: 241.625
  Hydrophobic surface: 282.761  Hydrophilic surface: 204.352
 
 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


MMs01985439
IFLAB-ZINC01750811