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MMsINC code: MMs01110834

Type: Ionized
Formula: C₁₆H₁₆BrO₇-3

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)/p-3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2028 kcal/mol

Physical Properties
Molecular Weight: 400.201 g/mol	logS: -3.44142	SlogP: -1.0324	Reactive groups: 0

Topological Properties
Globularity: 0.169671	Sterimol/B1: 4.10768	Sterimol/B2: 4.55344	Sterimol/B3: 5.64781
Sterimol/B4: 6.94317	Sterimol/L: 14.8438

Surface and Volume Properties
Accessible surface: 573.811	Positive charged surface: 256.573	Negative charged surface: 317.237	Volume: 317.625
Hydrophobic surface: 307.563	Hydrophilic surface: 266.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 6	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

search links for this molecule:

Parent related molecule:

MMs01110833
CHEMSTAR-ZINC04181832