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ACROSORGANICS-ZINC01081497

MMsINC code: MMs00008625

Type: Ionized
Formula: C₇H₃BrFO₂-

SMILES:

Brc1cc(F)c(cc1)C(=O)[O-]

InChI:

InChI=1/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1062 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 218.001 g/mol	logS: -3.0001	SlogP: 0.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0048615	Sterimol/B1: 2.14308	Sterimol/B2: 2.18892	Sterimol/B3: 2.43729
Sterimol/B4: 5.08336	Sterimol/L: 10.8081

Surface and Volume Properties
Accessible surface: 326.509	Positive charged surface: 88.8265	Negative charged surface: 237.683	Volume: 145.375
Hydrophobic surface: 239.727	Hydrophilic surface: 86.782

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

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Parent related molecule:

MMs00008624
ACROSORGANICS-ZINC01081497