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ALFAAESAR-ZINC01682742

MMsINC code: MMs00021804

Type: Neutral
Formula: C₆H₄FNO₂

SMILES:

Fc1ncccc1C(O)=O

InChI:

InChI=1/C6H4FNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3231 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.101 g/mol	logS: -0.70238	SlogP: 0.9189	Reactive groups: 0

Topological Properties
Globularity: 2.96061e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09818	Sterimol/B3: 2.49313
Sterimol/B4: 5.02099	Sterimol/L: 9.70784

Surface and Volume Properties
Accessible surface: 284.566	Positive charged surface: 159.745	Negative charged surface: 124.821	Volume: 115.5
Hydrophobic surface: 157.808	Hydrophilic surface: 126.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00021805
ALFAAESAR-ZINC01682742