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MMsINC code: MMs02270304

Type: Ionized
Formula: C₁₇H₁₀Br₂O₇-2

SMILES:

Brc1cc(cc(C(=O)[O-])c1OC)C(=O)c1cc(C(=O)[O-])c(OC)c(Br)c1

InChI:

InChI=1/C17H12Br2O7/c1-25-14-9(16(21)22)3-7(5-11(14)18)13(20)8-4-10(17(23)24)15(26-2)12(19)6-8/h3-6H,1-2H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.679 kcal/mol

Physical Properties
Molecular Weight: 486.068 g/mol	logS: -6.19893	SlogP: 1.1868	Reactive groups: 0

Topological Properties
Globularity: 0.114094	Sterimol/B1: 2.8907	Sterimol/B2: 4.41536	Sterimol/B3: 5.36034
Sterimol/B4: 6.60521	Sterimol/L: 14.5547

Surface and Volume Properties
Accessible surface: 604.636	Positive charged surface: 239.934	Negative charged surface: 364.701	Volume: 338.75
Hydrophobic surface: 399.869	Hydrophilic surface: 204.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02270303
NCID-ZINC01622677