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


FDA-ZINC03830971

 MMsINC code: MMs01726886
Type: Neutral
Formula: C18H23NO3
SMILES:   O(CC(NC(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/t13-,14+,18-/m0/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)=87.5618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.06003  SlogP: 2.9667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217676  Sterimol/B1: 2.4435  Sterimol/B2: 2.47051  Sterimol/B3: 5.40841
  Sterimol/B4: 8.21547  Sterimol/L: 13.3519 
 
 Surface and Volume Properties
  Accessible surface: 520.702  Positive charged surface: 337.359  Negative charged surface: 183.344  Volume: 307.875
  Hydrophobic surface: 411.388  Hydrophilic surface: 109.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01726887
FDA-ZINC03830971