MMsINC Database Search


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MMsINC code: MMs01325557

Type: Neutral
Formula: C₂₂H₁₇BrO₃

SMILES:

Brc1ccccc1C(=O)COC(=O)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.492 kcal/mol

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

Topological Properties
Globularity: 0.0899015	Sterimol/B1: 2.16007	Sterimol/B2: 4.13846	Sterimol/B3: 4.17011
Sterimol/B4: 8.87852	Sterimol/L: 16.7296

Surface and Volume Properties
Accessible surface: 641	Positive charged surface: 311.237	Negative charged surface: 329.763	Volume: 355.125
Hydrophobic surface: 593.094	Hydrophilic surface: 47.906

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.