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MMsINC code: MMs01247673

Type: Neutral
Formula: C₁₀H₈BrO₃-

SMILES:

BrC(C(=O)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C10H9BrO3/c11-8(6-9(12)13)10(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.48 kcal/mol

Physical Properties
Molecular Weight: 256.075 g/mol	logS: -2.92153	SlogP: 1.1927	Reactive groups: 1

Topological Properties
Globularity: 0.146941	Sterimol/B1: 2.94837	Sterimol/B2: 3.25971	Sterimol/B3: 4.79623
Sterimol/B4: 4.80549	Sterimol/L: 11.3118

Surface and Volume Properties
Accessible surface: 396.009	Positive charged surface: 142.83	Negative charged surface: 253.179	Volume: 195.25
Hydrophobic surface: 201.14	Hydrophilic surface: 194.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01247674
ENAMINE-ZINC02036158