MMsINC Database Search


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MMsINC code: MMs00859773

Type: Neutral
Formula: C₂₀H₁₇BrO₅

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OC(=O)C(C)(C)C)c2)C1=O

InChI:

InChI=1/C20H17BrO5/c1-20(2,3)19(23)25-12-8-9-13-16(10-12)24-11-17(18(13)22)26-15-7-5-4-6-14(15)21/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.963 kcal/mol

Physical Properties
Molecular Weight: 417.255 g/mol	logS: -6.34975	SlogP: 4.8961	Reactive groups: 1

Topological Properties
Globularity: 0.0498722	Sterimol/B1: 2.42768	Sterimol/B2: 2.56497	Sterimol/B3: 5.86106
Sterimol/B4: 6.51783	Sterimol/L: 18.0574

Surface and Volume Properties
Accessible surface: 627.68	Positive charged surface: 312.085	Negative charged surface: 315.595	Volume: 347.125
Hydrophobic surface: 516.216	Hydrophilic surface: 111.464

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.