MMsINC Database Search


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MMsINC code: MMs00263480

Type: Neutral
Formula: C₂₁H₁₇BrO₂

SMILES:

Brc1ccc(cc1)C(Oc1ccc(cc1C)-c1ccc(cc1)C)=O

InChI:

InChI=1/C21H17BrO2/c1-14-3-5-16(6-4-14)18-9-12-20(15(2)13-18)24-21(23)17-7-10-19(22)11-8-17/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.341 kcal/mol

Physical Properties
Molecular Weight: 381.269 g/mol	logS: -7.6501	SlogP: 5.95214	Reactive groups: 0

Topological Properties
Globularity: 0.0356578	Sterimol/B1: 3.5429	Sterimol/B2: 3.60463	Sterimol/B3: 3.83428
Sterimol/B4: 4.82479	Sterimol/L: 20.816

Surface and Volume Properties
Accessible surface: 621.698	Positive charged surface: 276.613	Negative charged surface: 334.464	Volume: 335.75
Hydrophobic surface: 597.973	Hydrophilic surface: 23.725

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.