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MMsINC code: MMs02982645

Type: Ionized
Formula: C₁₇H₁₂BrN₂O₅-

SMILES:

Brc1cc(C(=O)C(=O)Nc2cc(ccc2)C(=O)[O-])c(NC(=O)C)cc1

InChI:

InChI=1/C17H13BrN2O5/c1-9(21)19-14-6-5-11(18)8-13(14)15(22)16(23)20-12-4-2-3-10(7-12)17(24)25/h2-8H,1H3,(H,19,21)(H,20,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9865 kcal/mol

Physical Properties
Molecular Weight: 404.196 g/mol	logS: -5.21591	SlogP: 1.5924	Reactive groups: 0

Topological Properties
Globularity: 0.0262613	Sterimol/B1: 1.969	Sterimol/B2: 2.7907	Sterimol/B3: 3.50362
Sterimol/B4: 10.0303	Sterimol/L: 16.6793

Surface and Volume Properties
Accessible surface: 604.755	Positive charged surface: 247.875	Negative charged surface: 356.88	Volume: 318.375
Hydrophobic surface: 410.301	Hydrophilic surface: 194.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02982644
PUBCHEM-ZINC03028855