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ALFAAESAR-ZINC00164386

MMsINC code: MMs00020528

Type: Ionized
Formula: C₈H₆BrO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5869 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 230.037 g/mol	logS: -2.7555	SlogP: 0.8212	Reactive groups: 0

Topological Properties
Globularity: 0.0324074	Sterimol/B1: 2.70935	Sterimol/B2: 2.73988	Sterimol/B3: 3.37706
Sterimol/B4: 4.80041	Sterimol/L: 10.9809

Surface and Volume Properties
Accessible surface: 362.203	Positive charged surface: 158.402	Negative charged surface: 203.8	Volume: 166.875
Hydrophobic surface: 273.657	Hydrophilic surface: 88.546

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

search links for this molecule:

Parent related molecule:

MMs00020527
ALFAAESAR-ZINC00164386