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MMsINC code: MMs03915604

Type: Ionized
Formula: C₂₀H₉Br₄O₅-

SMILES:

Brc1c(C2c3c(Oc4c2ccc(O)c4)cc(O)cc3)c(C(=O)[O-])c(Br)c(Br)c1B
r

InChI:

InChI=1/C20H10Br4O5/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13-9-3-1-7(25)5-11(9)29-12-6-8(26)2-4-10(12)13/h1-6,13,25-26H,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3758 kcal/mol

Physical Properties
Molecular Weight: 648.903 g/mol	logS: -9.24673	SlogP: 5.7972	Reactive groups: 0

Topological Properties
Globularity: 0.257007	Sterimol/B1: 2.87345	Sterimol/B2: 4.54712	Sterimol/B3: 6.40163
Sterimol/B4: 10.1617	Sterimol/L: 13.3654

Surface and Volume Properties
Accessible surface: 634.906	Positive charged surface: 195.83	Negative charged surface: 439.076	Volume: 403.625
Hydrophobic surface: 497.319	Hydrophilic surface: 137.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03915603
SIAL-ZINC03954332