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ACROSORGANICS-ZINC02042751

MMsINC code: MMs00012773

Type: Ionized
Formula: C₈H₆BrO₂-

SMILES:

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

InChI:

InChI=1/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3711 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 214.038 g/mol	logS: -2.70826	SlogP: 0.968	Reactive groups: 0

Topological Properties
Globularity: 0.108948	Sterimol/B1: 3.15288	Sterimol/B2: 3.58994	Sterimol/B3: 3.98153
Sterimol/B4: 4.44922	Sterimol/L: 10.1152

Surface and Volume Properties
Accessible surface: 347.693	Positive charged surface: 122.159	Negative charged surface: 225.534	Volume: 161.5
Hydrophobic surface: 186.804	Hydrophilic surface: 160.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00012772
ACROSORGANICS-ZINC02042751