Collection Overview
The collection consists of in excess of 80,000 compounds selected for diversity and lead-likeness and lacking reactive or unwanted chemical functionality.
Compounds are > 95% pure (UV purity).
Compounds are stored as 10 mM solutions in anhydrous DMSO in 1.4-mL microtubes.
Storage under controlled internal conditions: temperature control, dry and inert.
Our aim is to have the majority of MCCC compounds conform to the following profile:
- relative molecular mass between 200 and 500
- predicted octanol–water partition coefficient (cLogP) between - 3.5 and 4.5
- ring count less than 4
- non-terminal rotatable bonds less than 10
- hydrogen-bond acceptors less than 8
- hydrogen-bond donors less than 5
Compounds: Summary of Properties
Relevant properties of the compounds currently making up the collection are summarised in the table and figures below.
| Parameter | Average ± SD | |
| MCCC | commercial set (50k) | |
| mean Tanimoto score | 0.521* | 0.613* |
| Molecular Weight | 357 ± 59 | 357 |
| cLogP | 2.5 ± 13 | 2.6 |
| Polar Surface Area | 78 ± 22 | 75 |
| Hudrogen Bond Donors | 1.2 ± 0.8 | 3.9 |
| Hydrogen Bond Acceptors | 4.0 ± 1.2 | 1.5 |
| Aromatic rings | 2.8 ± 0.5 | |
| sp 3 count | 5.6 | |
| fsp 3 | 0.321* | 0.353* |
| *own calculations. Mean Tanimoto score represents the mean of the maximum pairwise comparison score for each compound in the collection, calculated with Morgan3 fingerprints | ||
Compounds: Selection criteria and exclusions
- Catalogues from selected vendors were sampled
- Reactive compounds and frequent hitters were filtered: SMARTS queries extracted from Brenk et al. ChemMedChem 2008, 3, 435
- Number of unique compounds after filtering: 1,014,508
- Applied maximum dissimilarity algorithm based on compound encoding using Pipeline Pilot FCFP4 fingerprints (Snarey et al. J. Mol. Graph. Model. 1998, 15, 372)
- Selected 80k maximally diverse compounds