MMsINC Database Search


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MMsINC code: MMs01352937

Type: Neutral
Formula: C₁₆H₁₅BrO₄

SMILES:

Brc1cc(OCCOc2ccc(cc2OC)C=O)ccc1

InChI:

InChI=1/C16H15BrO4/c1-19-16-9-12(11-18)5-6-15(16)21-8-7-20-14-4-2-3-13(17)10-14/h2-6,9-11H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1288 kcal/mol

Physical Properties
Molecular Weight: 351.196 g/mol	logS: -4.42686	SlogP: 3.728	Reactive groups: 1

Topological Properties
Globularity: 0.0502405	Sterimol/B1: 2.36438	Sterimol/B2: 3.58776	Sterimol/B3: 4.36176
Sterimol/B4: 7.18601	Sterimol/L: 17.1543

Surface and Volume Properties
Accessible surface: 581.357	Positive charged surface: 336.714	Negative charged surface: 244.643	Volume: 291.5
Hydrophobic surface: 501.388	Hydrophilic surface: 79.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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.