UCSF

ZINC34881893

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2009 32 No

Popular Name: (2E,4S,4aS,5aR,11aS,12aR)-2-[amino(hydroxy)methylene]-11a-chloro-4-(dimethylamino)-10,12a-dihydroxy- (2E,4S,4aS,5aR,11aS,12aR)-2-[ami…

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) -0.40 5.51 -85.8 4 9 -1 165 459.862 2 ↓
Hi High (pH 8-9.5) -0.40 3.93 -143.93 3 9 -2 164 458.854 2 ↓
Hi High (pH 8-9.5) -0.40 4.64 -222.67 2 9 -3 167 457.846 2 ↓
Hi High (pH 8-9.5) -1.13 2.73 -63.01 4 9 -1 161 459.862 1 ↓
Hi High (pH 8-9.5) -1.13 3.47 -134.24 3 9 -2 164 458.854 1 ↓
Mid Mid (pH 6-8) -0.40 5.31 -99.06 4 9 -1 165 459.862 2 ↓
Mid Mid (pH 6-8) -0.40 6.46 -164.04 3 9 -2 168 458.854 2 ↓
Mid Mid (pH 6-8) -0.40 5.59 -133.86 4 9 -1 165 459.862 2 ↓
Mid Mid (pH 6-8) -1.13 1.73 -19.91 5 9 0 158 460.87 1 ↓
Mid Mid (pH 6-8) -1.13 3.39 -48.27 6 9 1 159 461.878 1 ↓
Mid Mid (pH 6-8) -0.40 4.59 -65.22 5 9 0 162 460.87 2 ↓
Mid Mid (pH 6-8) -1.13 2.44 -70.7 4 9 -1 161 459.862 1 ↓
Lo Low (pH 4.5-6) -0.40 4.7 -58.2 5 9 0 162 460.87 2 ↓
Lo Low (pH 4.5-6) -1.13 4.12 -49.87 5 9 0 162 460.87 1 ↓

Activity (Go SEA)

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