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MMsINC code: MMs02270303

Type: Neutral
Formula: C₁₇H₁₂Br₂O₇

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.57 kcal/mol

Physical Properties
Molecular Weight: 488.084 g/mol	logS: -5.67803	SlogP: 3.8562	Reactive groups: 0

Topological Properties
Globularity: 0.0617854	Sterimol/B1: 2.34535	Sterimol/B2: 3.62337	Sterimol/B3: 4.31083
Sterimol/B4: 6.36418	Sterimol/L: 15.4984

Surface and Volume Properties
Accessible surface: 598.334	Positive charged surface: 300.956	Negative charged surface: 297.379	Volume: 340.875
Hydrophobic surface: 398.318	Hydrophilic surface: 200.016

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02270304
NCID-ZINC01622677