MMsINC Database Search


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MMsINC code: MMs00748264

Type: Neutral
Formula: C₂₀H₁₇BrO₃

SMILES:

Brc1ccccc1COc1cc2OC(=O)C3=C(CCCC3)c2cc1

InChI:

InChI=1/C20H17BrO3/c21-18-8-4-1-5-13(18)12-23-14-9-10-16-15-6-2-3-7-17(15)20(22)24-19(16)11-14/h1,4-5,8-11H,2-3,6-7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5056 kcal/mol

Physical Properties
Molecular Weight: 385.257 g/mol	logS: -6.95542	SlogP: 5.5411	Reactive groups: 0

Topological Properties
Globularity: 0.0106765	Sterimol/B1: 2.9354	Sterimol/B2: 2.96979	Sterimol/B3: 3.66394
Sterimol/B4: 6.63989	Sterimol/L: 18.3513

Surface and Volume Properties
Accessible surface: 585.716	Positive charged surface: 309.203	Negative charged surface: 276.513	Volume: 326.25
Hydrophobic surface: 523.553	Hydrophilic surface: 62.163

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.