Ligand profile

ZINC2564179

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00365 — opacity family porin

Via homolog UniProt Q9RP17 Formula C₁₄H₃₀O
Tanimoto 0.70
Mol. weight 214.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2564179
UniProt (similar protein)
Q9RP17
Tanimoto
0.700
Target protein
HT085_RS00365

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.39 Da
LogP (Crippen) 4.94
H-bond donors 0
H-bond acceptors 1
TPSA 9.23 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₁₄H₃₀O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 9.2
  • −1 ≤ LogP ≤ 5 4.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.4
  • LogP ≤ 5 4.94
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 9.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCOCCCCCC
InChI 
InChI=1S/C14H30O/c1-3-5-7-9-10-12-14-15-13-11-8-6-4-2/h3-14H2,1-2H3
InChIKey 
KUTWKGLRMXBROO-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CXE
Homolog
Q9RP17

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00365.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)