MMsINC Database Search


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MMsINC code: MMs02906455

Type: Neutral
Formula: C₂₂H₁₉BrO₂

SMILES:

Brc1cc(ccc1OC(=O)c1ccc(cc1)C(C)C)-c1ccccc1

InChI:

InChI=1/C22H19BrO2/c1-15(2)16-8-10-18(11-9-16)22(24)25-21-13-12-19(14-20(21)23)17-6-4-3-5-7-17/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.403 kcal/mol

Physical Properties
Molecular Weight: 395.296 g/mol	logS: -8.52007	SlogP: 6.4587	Reactive groups: 0

Topological Properties
Globularity: 0.0288838	Sterimol/B1: 2.59188	Sterimol/B2: 2.83228	Sterimol/B3: 4.50981
Sterimol/B4: 6.01519	Sterimol/L: 20.4683

Surface and Volume Properties
Accessible surface: 639.224	Positive charged surface: 307.082	Negative charged surface: 319.982	Volume: 354.625
Hydrophobic surface: 574.485	Hydrophilic surface: 64.739

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.