UCSF

ZINC35024904

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2009 33 No

Popular Name: (4S,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H (4S,4aR,5aS,12aR)-4,7-bis(dimeth…

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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) -1.54 4.61 -79.79 5 10 0 165 457.483 2 ↓
Hi High (pH 8-9.5) -1.54 2.5 -78.15 4 10 -1 164 456.475 2 ↓
Hi High (pH 8-9.5) -1.54 3.4 -141.1 3 10 -2 167 455.467 2 ↓
Hi High (pH 8-9.5) -1.54 5.53 -129.46 4 10 -1 168 456.475 2 ↓
Hi High (pH 8-9.5) -1.54 2.41 -73.31 4 10 -1 164 456.475 2 ↓
Hi High (pH 8-9.5) -0.81 6.04 -87.35 4 10 0 168 456.475 3 ↓
Hi High (pH 8-9.5) -0.81 3.91 -73.74 3 10 0 167 455.467 3 ↓
Hi High (pH 8-9.5) -0.81 2.88 -113.61 4 10 0 164 456.475 3 ↓
Hi High (pH 8-9.5) -1.54 3.5 -148.37 3 10 -2 167 455.467 2 ↓
Mid Mid (pH 6-8) -0.81 5 -69.03 5 10 0 165 457.483 3 ↓
Mid Mid (pH 6-8) -1.54 3.81 -55.91 6 10 1 163 458.491 2 ↓

Activity (Go SEA)

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