MMsINC Database Search


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MMsINC code: MMs01315639

Type: Neutral
Formula: C₂₁H₁₅BrO₄

SMILES:

Brc1cc(C(OCC(=O)c2ccc(cc2)-c2ccccc2)=O)c(O)cc1

InChI:

InChI=1/C21H15BrO4/c22-17-10-11-19(23)18(12-17)21(25)26-13-20(24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,23H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.633 kcal/mol

Physical Properties
Molecular Weight: 411.251 g/mol	logS: -7.02068	SlogP: 4.8614	Reactive groups: 0

Topological Properties
Globularity: 0.00189404	Sterimol/B1: 2.32445	Sterimol/B2: 2.42506	Sterimol/B3: 3.84473
Sterimol/B4: 5.96952	Sterimol/L: 20.8149

Surface and Volume Properties
Accessible surface: 641.622	Positive charged surface: 277.065	Negative charged surface: 353.486	Volume: 346.5
Hydrophobic surface: 532.277	Hydrophilic surface: 109.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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.