MMsINC Database Search


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MMsINC code: MMs01399814

Type: Neutral
Formula: C₂₂H₁₇BrO₃

SMILES:

Brc1cc(ccc1)C(=O)COC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17BrO3/c23-19-13-7-12-18(14-19)20(24)15-26-22(25)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.977 kcal/mol

Physical Properties
Molecular Weight: 409.279 g/mol	logS: -6.66018	SlogP: 5.0071	Reactive groups: 0

Topological Properties
Globularity: 0.0894437	Sterimol/B1: 2.57148	Sterimol/B2: 4.13039	Sterimol/B3: 4.17454
Sterimol/B4: 8.91192	Sterimol/L: 16.6944

Surface and Volume Properties
Accessible surface: 648.967	Positive charged surface: 301.67	Negative charged surface: 347.297	Volume: 356.5
Hydrophobic surface: 587.521	Hydrophilic surface: 61.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.