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MMsINC code: MMs00829844

Type: Neutral
Formula: C₁₂H₁₂BrNO₅

SMILES:

Brc1cc(C(O)=O)c(NC(=O)CC(OCC)=O)cc1

InChI:

InChI=1/C12H12BrNO5/c1-2-19-11(16)6-10(15)14-9-4-3-7(13)5-8(9)12(17)18/h3-5H,2,6H2,1H3,(H,14,15)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5103 kcal/mol

Physical Properties
Molecular Weight: 330.134 g/mol	logS: -3.26406	SlogP: 2.039	Reactive groups: 1

Topological Properties
Globularity: 0.0159317	Sterimol/B1: 2.80548	Sterimol/B2: 2.95112	Sterimol/B3: 4.68578
Sterimol/B4: 5.01624	Sterimol/L: 16.8901

Surface and Volume Properties
Accessible surface: 511.151	Positive charged surface: 274.462	Negative charged surface: 236.689	Volume: 252.625
Hydrophobic surface: 337.371	Hydrophilic surface: 173.78

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00829845
CHEMDIV-ZINC00045279