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ALFAAESAR-ZINC00164386

MMsINC code: MMs00020527

Type: Neutral
Formula: C₈H₇BrO₃

SMILES:

Brc1ccc(OC)cc1C(O)=O

InChI:

InChI=1/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4542 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 231.045 g/mol	logS: -2.49505	SlogP: 2.1559	Reactive groups: 0

Topological Properties
Globularity: 0.0132329	Sterimol/B1: 2.37423	Sterimol/B2: 2.3749	Sterimol/B3: 2.86794
Sterimol/B4: 5.50284	Sterimol/L: 11.0098

Surface and Volume Properties
Accessible surface: 365.129	Positive charged surface: 196.427	Negative charged surface: 168.702	Volume: 169
Hydrophobic surface: 272.956	Hydrophilic surface: 92.173

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00020528
ALFAAESAR-ZINC00164386