Campaign Overview
- Campaigns
- 1
- Candidates
- 120
- Pharmacophore Features
- 18
- Best WeaveRank
- 1.32
Ligand Identity
- Name
- DDE
- Modality
- Small Molecule
- SMILES
- ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
- PubChem CID
- 3035 ↗
Compound Details
- IUPAC Name
- 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene
- Molecular Formula
- C14H8Cl4
- Molecular Weight
- 318.00 g/mol
- InChI
- InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
- InChI Key
- UCNVFOCBFJOQAL-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.619
- Molecular Weight
- 318.03 g/mol
- logP
- 6.19
- H-Bond Donors
- 0
- H-Bond Acceptors
- 0
- Rotatable Bonds
- 2
- Lipinski Violations
- 1
- ADMET Risk
- 0.54
- ADMET Toxicity Risk
- 0.84
- Synthetic Accessibility
- 0.9
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
14Hydrophobic
2Aromatic
2lumpedhydrophobe.rh6_6
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 1.32 | — | boltzgen |
| BG_SM_DENOVO… | 0.72 | — | boltzgen |
| BG_SM_DENOVO… | 0.60 | — | boltzgen |
| BG_SM_DENOVO… | 0.54 | — | boltzgen |
| BG_SM_DENOVO… | 0.44 | — | boltzgen |