UCSF

ZINC53929567

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 27th, 2010 21 Yes

Popular Name: (2R,4S)-4-tert-butyl-2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[cyclope…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 7.99 -36.59 2 3 1 42 296.475 6 ↓
Hi High (pH 8-9.5) 3.40 5.72 -4.8 1 3 0 41 295.467 6 ↓

Activity (Go SEA)

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.