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MMsINC code: MMs03095452

Type: Ionized
Formula: C₂₁H₁₄BrN₂O₄-

SMILES:

Brc1ccccc1C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H15BrN2O4/c22-17-7-3-1-5-15(17)20(26)23-14-11-9-13(10-12-14)19(25)24-18-8-4-2-6-16(18)21(27)28/h1-12H,(H,23,26)(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6057 kcal/mol

Physical Properties
Molecular Weight: 438.257 g/mol	logS: -6.6451	SlogP: 3.3172	Reactive groups: 0

Topological Properties
Globularity: 0.0168799	Sterimol/B1: 3.20258	Sterimol/B2: 4.08795	Sterimol/B3: 4.40029
Sterimol/B4: 5.33087	Sterimol/L: 20.562

Surface and Volume Properties
Accessible surface: 651.834	Positive charged surface: 277.592	Negative charged surface: 374.242	Volume: 360.625
Hydrophobic surface: 516.063	Hydrophilic surface: 135.771

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: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03095451
PUBCHEM-ZINC04166130