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ALFAAESAR-ZINC02548105

MMsINC code: MMs00023556

Type: Ionized
Formula: C₆H₂F₂NO₂-

SMILES:

Fc1cc(F)cnc1C(=O)[O-]

InChI:

InChI=1/C6H3F2NO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.213 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.083 g/mol	logS: -1.09947	SlogP: -0.2767	Reactive groups: 0

Topological Properties
Globularity: 0.0289062	Sterimol/B1: 2.51071	Sterimol/B2: 2.52183	Sterimol/B3: 2.70086
Sterimol/B4: 4.7883	Sterimol/L: 9.51612

Surface and Volume Properties
Accessible surface: 288.199	Positive charged surface: 118.497	Negative charged surface: 169.702	Volume: 114.875
Hydrophobic surface: 181.662	Hydrophilic surface: 106.537

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

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Parent related molecule:

MMs00023555
ALFAAESAR-ZINC02548105