MMsINC Database Search


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MMsINC code: MMs01917510

Type: Neutral
Formula: C₁₇H₁₅BrO₄

SMILES:

Brc1cc(C(=O)\C=C\c2ccc(OC)cc2OC)c(O)cc1

InChI:

InChI=1/C17H15BrO4/c1-21-13-6-3-11(17(10-13)22-2)4-7-15(19)14-9-12(18)5-8-16(14)20/h3-10,20H,1-2H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.41 kcal/mol

Physical Properties
Molecular Weight: 363.207 g/mol	logS: -4.79271	SlogP: 4.068	Reactive groups: 1

Topological Properties
Globularity: 0.00642733	Sterimol/B1: 2.37554	Sterimol/B2: 2.46111	Sterimol/B3: 3.13324
Sterimol/B4: 8.6971	Sterimol/L: 15.9791

Surface and Volume Properties
Accessible surface: 584.166	Positive charged surface: 328.478	Negative charged surface: 255.688	Volume: 301
Hydrophobic surface: 496.886	Hydrophilic surface: 87.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.