 |
| Ligand Name:
TRICHOSTATIN A |
| HET ID: TSN |
PubChem:
444732
|
| DrugBank: DB04297 |
ChEMBL: CHEMBL99 |
| Canonical SMILES: ONC(=O)/C=C/C(=C/[C@H](C(=O)c1ccc(cc1)N(C)C)C)/C |
| Standard InChI: InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 |
| Molecular Formula: C17H22N2O3 |
Mol. Weight: 302.3682 |
Heavy Atoms: 22 |
| Charge: 0 |
Is Chiral: True |
logP: 2.9702 |
| HBD: 2 |
HBA: 5 |
TPSA: 69.64 |
| #Bonds: 23 |
#Rotatable Bonds: 7 |
Shape Complexity: 0.29411766 |
| Stereocomplexity: 0.05882353 |
Ligand Type: Small Molecule |