Campaign Overview
- Campaigns
- 1
- Candidates
- 105
- Pharmacophore Features
- 18
- Best WeaveRank
- 1.06
Ligand Identity
- Name
- DDT
- Modality
- Small Molecule
- SMILES
- Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
- PubChem CID
- 3036 ↗
Compound Details
- IUPAC Name
- 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
- Molecular Formula
- C14H9Cl5
- Molecular Weight
- 354.50 g/mol
- InChI
- InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
- InChI Key
- YVGGHNCTFXOJCH-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.54
- Molecular Weight
- 354.49 g/mol
- logP
- 6.5
- H-Bond Donors
- 0
- H-Bond Acceptors
- 0
- Rotatable Bonds
- 2
- Lipinski Violations
- 1
- ADMET Risk
- 0.46
- ADMET Toxicity Risk
- 0.79
- Synthetic Accessibility
- 0.88
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
14Hydrophobic
2Aromatic
2lumpedhydrophobe.rh6_6
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 1.06 | — | boltzgen |
| BG_SM_DENOVO… | 1.06 | — | boltzgen |
| BG_SM_DENOVO… | 0.90 | — | boltzgen |
| BG_SM_DENOVO… | 0.56 | — | boltzgen |
| BG_SM_DENOVO… | 0.52 | — | boltzgen |