MMsINC Database Search


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MMsINC code: MMs01659587

Type: Neutral
Formula: C₁₅H₁₅BrO₄

SMILES:

Brc1ccc(OCCOC(=O)c2cc(oc2C)C)cc1

InChI:

InChI=1/C15H15BrO4/c1-10-9-14(11(2)20-10)15(17)19-8-7-18-13-5-3-12(16)4-6-13/h3-6,9H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2665 kcal/mol

Physical Properties
Molecular Weight: 339.185 g/mol	logS: -4.92715	SlogP: 3.89474	Reactive groups: 0

Topological Properties
Globularity: 0.0513261	Sterimol/B1: 2.08672	Sterimol/B2: 2.66276	Sterimol/B3: 4.1703
Sterimol/B4: 7.54429	Sterimol/L: 17.2198

Surface and Volume Properties
Accessible surface: 571.637	Positive charged surface: 297.839	Negative charged surface: 273.799	Volume: 282.125
Hydrophobic surface: 525.538	Hydrophilic surface: 46.099

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.