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ACROSORGANICS-ZINC00404749

MMsINC code: MMs00007768

Type: Ionized
Formula: C₇H₄BrO₂-

SMILES:

Brc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0715 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 200.011 g/mol	logS: -2.70512	SlogP: 0.8126	Reactive groups: 0

Topological Properties
Globularity: 1.82351e-08	Sterimol/B1: 2.16551	Sterimol/B2: 2.16649	Sterimol/B3: 2.48626
Sterimol/B4: 6.07156	Sterimol/L: 9.56161

Surface and Volume Properties
Accessible surface: 321.511	Positive charged surface: 92.8171	Negative charged surface: 228.693	Volume: 142.875
Hydrophobic surface: 233.055	Hydrophilic surface: 88.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00007767
ACROSORGANICS-ZINC00404749