MMsINC Database Search


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MMsINC code: MMs00024534

Type: Neutral
Formula: C₈H₈FNO₂

SMILES:

Fc1cc(ccc1)C(N)C(O)=O

InChI:

InChI=1/C8H8FNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5113 kcal/mol

Physical Properties
Molecular Weight: 169.155 g/mol	logS: -1.34062	SlogP: 1.0056	Reactive groups: 0

Topological Properties
Globularity: 0.183175	Sterimol/B1: 2.43936	Sterimol/B2: 2.9102	Sterimol/B3: 3.60189
Sterimol/B4: 4.88686	Sterimol/L: 9.76429

Surface and Volume Properties
Accessible surface: 339.029	Positive charged surface: 178.482	Negative charged surface: 160.547	Volume: 146.875
Hydrophobic surface: 198.296	Hydrophilic surface: 140.733

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

MMs00024535
ALFAAESAR-ZINC04202372