MMsINC Database Search


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MMsINC code: MMs01775461

Type: Neutral
Formula: C₂₄H₁₇BrO₅

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OC(=O)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C24H17BrO5/c1-2-28-24(27)21-17-13-20(30-23(26)16-11-7-4-8-12-16)18(25)14-19(17)29-22(21)15-9-5-3-6-10-15/h3-14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.708 kcal/mol

Physical Properties
Molecular Weight: 465.299 g/mol	logS: -9.13878	SlogP: 6.2582	Reactive groups: 0

Topological Properties
Globularity: 0.0433802	Sterimol/B1: 2.46837	Sterimol/B2: 2.81573	Sterimol/B3: 4.71904
Sterimol/B4: 9.75294	Sterimol/L: 19.8782

Surface and Volume Properties
Accessible surface: 705.745	Positive charged surface: 347.83	Negative charged surface: 351.94	Volume: 392.625
Hydrophobic surface: 619.611	Hydrophilic surface: 86.134

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: 0

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Ions/Tautomers related molecules: no related molecules available.