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MMsINC code: MMs02956541

Type: Ionized
Formula: C₁₅H₈Br₄NO₃-

SMILES:

Brc1c(C(=O)Nc2ccc(cc2)C)c(C(=O)[O-])c(Br)c(Br)c1Br

InChI:

InChI=1/C15H9Br4NO3/c1-6-2-4-7(5-3-6)20-14(21)8-9(15(22)23)11(17)13(19)12(18)10(8)16/h2-5H,1H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0021 kcal/mol

Physical Properties
Molecular Weight: 569.849 g/mol	logS: -8.4202	SlogP: 4.66082	Reactive groups: 0

Topological Properties
Globularity: 0.0313764	Sterimol/B1: 2.9757	Sterimol/B2: 3.77593	Sterimol/B3: 5.03988
Sterimol/B4: 5.27023	Sterimol/L: 16.8472

Surface and Volume Properties
Accessible surface: 592.271	Positive charged surface: 157.21	Negative charged surface: 435.061	Volume: 347.25
Hydrophobic surface: 513.556	Hydrophilic surface: 78.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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

search links for this molecule:

Parent related molecule:

MMs02956540
PUBCHEM-ZINC02902072