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


CHEMDIV-ZINC03871565

 MMsINC code: MMs00916989
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2N(C(CC2O)C1)C
InChI:   InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14-,15+,16+/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)=143.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -2.09844  SlogP: 0.9017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132013  Sterimol/B1: 3.02799  Sterimol/B2: 4.44765  Sterimol/B3: 4.45378
  Sterimol/B4: 4.71209  Sterimol/L: 15.5691 
 
 Surface and Volume Properties
  Accessible surface: 517.289  Positive charged surface: 379.543  Negative charged surface: 137.746  Volume: 295.875
  Hydrophobic surface: 423.528  Hydrophilic surface: 93.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00916990
CHEMDIV-ZINC03871565