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


ENAMINE-ZINC02641503

 MMsINC code: MMs01269395
Type: Neutral
Formula: C14H23NO4
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CNCC
InChI:   InChI=1/C14H23NO4/c1-4-15-8-12(16)10-19-9-11-5-6-13(17-2)14(7-11)18-3/h5-7,12,15-16H,4,8-10H2,1-3H3/t12-/m1/s1

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)=77.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.341 g/mol  logS: -1.49345  SlogP: 1.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554678  Sterimol/B1: 2.14591  Sterimol/B2: 3.98877  Sterimol/B3: 5.01349
  Sterimol/B4: 5.53814  Sterimol/L: 18.6684 
 
 Surface and Volume Properties
  Accessible surface: 573.568  Positive charged surface: 467.359  Negative charged surface: 106.209  Volume: 278.125
  Hydrophobic surface: 459.791  Hydrophilic surface: 113.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01269396
ENAMINE-ZINC02641503