MMsINC Database Search


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MMsINC code: MMs00702955

Type: Neutral
Formula: C₂₁H₁₇BrO₂

SMILES:

Brc1cc(ccc1OC(=O)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H17BrO2/c1-15-12-13-19(18(22)14-15)24-21(23)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.139 kcal/mol

Physical Properties
Molecular Weight: 381.269 g/mol	logS: -6.76718	SlogP: 5.49502	Reactive groups: 0

Topological Properties
Globularity: 0.146045	Sterimol/B1: 3.87262	Sterimol/B2: 4.84349	Sterimol/B3: 5.4756
Sterimol/B4: 6.66841	Sterimol/L: 14.3462

Surface and Volume Properties
Accessible surface: 597.028	Positive charged surface: 289.175	Negative charged surface: 307.854	Volume: 336.375
Hydrophobic surface: 579.971	Hydrophilic surface: 17.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.