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MMsINC code: MMs00787667

Type: Ionized
Formula: C₁₆H₁₀BrNO₅-2

SMILES:

Brc1ccc(cc1)CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C16H12BrNO5/c17-12-3-1-9(2-4-12)5-14(19)18-13-7-10(15(20)21)6-11(8-13)16(22)23/h1-4,6-8H,5H2,(H,18,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4169 kcal/mol

Physical Properties
Molecular Weight: 376.162 g/mol	logS: -4.96643	SlogP: 0.35727	Reactive groups: 0

Topological Properties
Globularity: 0.102731	Sterimol/B1: 3.99693	Sterimol/B2: 4.26398	Sterimol/B3: 4.48425
Sterimol/B4: 6.77243	Sterimol/L: 15.5888

Surface and Volume Properties
Accessible surface: 555.205	Positive charged surface: 201.416	Negative charged surface: 353.789	Volume: 291.875
Hydrophobic surface: 340.394	Hydrophilic surface: 214.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00787666
CHEMBRIDGE-ZINC04807366