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MMsINC code: MMs03915603

Type: Neutral
Formula: C₂₀H₁₀Br₄O₅

SMILES:

Brc1c(C2c3c(Oc4c2ccc(O)c4)cc(O)cc3)c(C(O)=O)c(Br)c(Br)c1Br

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.595 kcal/mol

Physical Properties
Molecular Weight: 649.911 g/mol	logS: -8.98628	SlogP: 7.1319	Reactive groups: 0

Topological Properties
Globularity: 0.343729	Sterimol/B1: 4.01401	Sterimol/B2: 4.34819	Sterimol/B3: 6.87527
Sterimol/B4: 8.40713	Sterimol/L: 12.8686

Surface and Volume Properties
Accessible surface: 622.747	Positive charged surface: 217.792	Negative charged surface: 404.954	Volume: 395.75
Hydrophobic surface: 483.383	Hydrophilic surface: 139.364

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03915604
SIAL-ZINC03954332