MMsINC Database Search


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MMsINC code: MMs01657363

Type: Neutral
Formula: C₁₆H₁₅BrO₄

SMILES:

Brc1ccccc1OCC(=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H15BrO4/c1-19-11-7-8-15(20-2)12(9-11)14(18)10-21-16-6-4-3-5-13(16)17/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.729 kcal/mol

Physical Properties
Molecular Weight: 351.196 g/mol	logS: -4.72566	SlogP: 3.728	Reactive groups: 0

Topological Properties
Globularity: 0.00865009	Sterimol/B1: 2.37472	Sterimol/B2: 2.37699	Sterimol/B3: 2.57483
Sterimol/B4: 9.30034	Sterimol/L: 14.8119

Surface and Volume Properties
Accessible surface: 564.271	Positive charged surface: 339.055	Negative charged surface: 225.216	Volume: 292.5
Hydrophobic surface: 519.78	Hydrophilic surface: 44.491

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.