MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02934301

Type: Ionized
Formula: C₂₁H₁₄BrN₂O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6564 kcal/mol

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

Topological Properties
Globularity: 0.0804226	Sterimol/B1: 2.49732	Sterimol/B2: 3.50626	Sterimol/B3: 5.34059
Sterimol/B4: 11.1942	Sterimol/L: 13.8742

Surface and Volume Properties
Accessible surface: 641.259	Positive charged surface: 276.565	Negative charged surface: 364.694	Volume: 360.75
Hydrophobic surface: 508.01	Hydrophilic surface: 133.249

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

search links for this molecule:

Parent related molecule:

MMs02934300
PUBCHEM-ZINC02836931