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MMsINC code: MMs02934300

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₄

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.879 kcal/mol

Physical Properties
Molecular Weight: 439.265 g/mol	logS: -6.38465	SlogP: 4.6519	Reactive groups: 0

Topological Properties
Globularity: 0.0268402	Sterimol/B1: 2.51301	Sterimol/B2: 3.10199	Sterimol/B3: 3.32976
Sterimol/B4: 11.0182	Sterimol/L: 15.8394

Surface and Volume Properties
Accessible surface: 633.756	Positive charged surface: 312.006	Negative charged surface: 321.749	Volume: 359.375
Hydrophobic surface: 498.314	Hydrophilic surface: 135.442

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

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Ions/Tautomers related molecules

MMs02934301
PUBCHEM-ZINC02836931