UCSF

ZINC36966121

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2009 22 Yes

Popular Name: (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE (5E)-12-CHLORO-13,15-DIHYDROXY-4…

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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) 3.29 5.6 -9.53 2 5 0 84 324.76 0 ↓
Hi High (pH 8-9.5) 3.29 6.37 -42.68 1 5 -1 87 323.752 0 ↓
Hi High (pH 8-9.5) 3.29 6.61 -43.86 1 5 -1 87 323.752 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.22e-01 g/l DrugBank-experimental

Activity (Go SEA)

Rings

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

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