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MMsINC code: MMs01110833

Type: Neutral
Formula: C₁₆H₁₉BrO₇

SMILES:

Brc1ccc(OC)cc1C(CC(CC(O)=O)CC(O)=O)CC(O)=O

InChI:

InChI=1/C16H19BrO7/c1-24-11-2-3-13(17)12(8-11)10(7-16(22)23)4-9(5-14(18)19)6-15(20)21/h2-3,8-10H,4-7H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.037 kcal/mol

Physical Properties
Molecular Weight: 403.225 g/mol	logS: -2.66007	SlogP: 2.9717	Reactive groups: 0

Topological Properties
Globularity: 0.16668	Sterimol/B1: 3.95826	Sterimol/B2: 4.36006	Sterimol/B3: 5.14067
Sterimol/B4: 6.7044	Sterimol/L: 14.8086

Surface and Volume Properties
Accessible surface: 573.043	Positive charged surface: 337.453	Negative charged surface: 235.589	Volume: 318.375
Hydrophobic surface: 309.304	Hydrophilic surface: 263.739

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01110834
CHEMSTAR-ZINC04181832