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MMsINC code: MMs01822313

Type: Neutral
Formula: C₁₃H₁₅BrO₅

SMILES:

Brc1cc(C(OCC(OCCCC)=O)=O)c(O)cc1

InChI:

InChI=1/C13H15BrO5/c1-2-3-6-18-12(16)8-19-13(17)10-7-9(14)4-5-11(10)15/h4-5,7,15H,2-3,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4065 kcal/mol

Physical Properties
Molecular Weight: 331.162 g/mol	logS: -3.94742	SlogP: 2.6548	Reactive groups: 1

Topological Properties
Globularity: 0.0108056	Sterimol/B1: 2.42373	Sterimol/B2: 2.4824	Sterimol/B3: 3.99554
Sterimol/B4: 5.96825	Sterimol/L: 18.167

Surface and Volume Properties
Accessible surface: 553.383	Positive charged surface: 313.664	Negative charged surface: 239.719	Volume: 269.375
Hydrophobic surface: 414.83	Hydrophilic surface: 138.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.