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


ENAMINE-ZINC04219128

 MMsINC code: MMs01536232
Type: Neutral
Formula: C13H20NO3+
SMILES:   O(C)c1ccc(cc1)C([NH3+])CC(OC(C)C)=O
InChI:   InChI=1/C13H19NO3/c1-9(2)17-13(15)8-12(14)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8,14H2,1-3H3/p+1/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)=19.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -2.0203  SlogP: 1.4154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807094  Sterimol/B1: 2.46456  Sterimol/B2: 2.75133  Sterimol/B3: 4.74658
  Sterimol/B4: 5.03515  Sterimol/L: 16.6444 
 
 Surface and Volume Properties
  Accessible surface: 503.683  Positive charged surface: 377.066  Negative charged surface: 126.617  Volume: 246.875
  Hydrophobic surface: 378.053  Hydrophilic surface: 125.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01536233
ENAMINE-ZINC04219128