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


FDA-ZINC03830970

 MMsINC code: MMs01726885
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(CC([NH2+]C(C(O)c1ccc(O)cc1)C)C)c1ccccc1
InChI:   InChI=1/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/p+1/t13-,14+,18+/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)=68.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.03564  SlogP: 1.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120748  Sterimol/B1: 2.33172  Sterimol/B2: 3.66881  Sterimol/B3: 3.70485
  Sterimol/B4: 9.23069  Sterimol/L: 14.5 
 
 Surface and Volume Properties
  Accessible surface: 579.711  Positive charged surface: 371.491  Negative charged surface: 208.221  Volume: 314.75
  Hydrophobic surface: 450.299  Hydrophilic surface: 129.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs01726884
FDA-ZINC03830970