MMsINC Database Search


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MMsINC code: MMs01552530

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1cc(C(OCC(=O)Nc2cc(ccc2C)C)=O)c(O)cc1

InChI:

InChI=1/C17H16BrNO4/c1-10-3-4-11(2)14(7-10)19-16(21)9-23-17(22)13-8-12(18)5-6-15(13)20/h3-8,20H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2587 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -5.12587	SlogP: 3.56704	Reactive groups: 0

Topological Properties
Globularity: 0.0189797	Sterimol/B1: 2.21816	Sterimol/B2: 2.80385	Sterimol/B3: 3.78639
Sterimol/B4: 7.71007	Sterimol/L: 16.848

Surface and Volume Properties
Accessible surface: 604.532	Positive charged surface: 316.496	Negative charged surface: 288.036	Volume: 314.875
Hydrophobic surface: 494.505	Hydrophilic surface: 110.027

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.