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


ENAMINE-ZINC00397896

 MMsINC code: MMs01229833
Type: Neutral
Formula: C13H17NO4
SMILES:   O(CC)c1ccc(NC(=O)CCCC(O)=O)cc1
InChI:   InChI=1/C13H17NO4/c1-2-18-11-8-6-10(7-9-11)14-12(15)4-3-5-13(16)17/h6-9H,2-5H2,1H3,(H,14,15)(H,16,17)

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)=40.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -1.92601  SlogP: 2.2787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176541  Sterimol/B1: 2.49446  Sterimol/B2: 3.00704  Sterimol/B3: 3.02448
  Sterimol/B4: 4.66794  Sterimol/L: 18.8641 
 
 Surface and Volume Properties
  Accessible surface: 512.24  Positive charged surface: 345.179  Negative charged surface: 167.061  Volume: 243.125
  Hydrophobic surface: 340.399  Hydrophilic surface: 171.841
 
 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


MMs01229834
ENAMINE-ZINC00397896