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MMsINC code: MMs02982644

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.194 kcal/mol

Physical Properties
Molecular Weight: 405.204 g/mol	logS: -4.95546	SlogP: 2.9271	Reactive groups: 0

Topological Properties
Globularity: 0.0264703	Sterimol/B1: 2.20995	Sterimol/B2: 2.48361	Sterimol/B3: 3.60545
Sterimol/B4: 9.29574	Sterimol/L: 16.4463

Surface and Volume Properties
Accessible surface: 596.464	Positive charged surface: 287.444	Negative charged surface: 309.02	Volume: 317.875
Hydrophobic surface: 397.365	Hydrophilic surface: 199.099

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02982645
PUBCHEM-ZINC03028855