MMsINC Database Search


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MMsINC code: MMs00173484

Type: Neutral
Formula: C₈H₆FNO₃

SMILES:

Fc1cc(ccc1C(O)=O)C(=O)N

InChI:

InChI=1/C8H6FNO3/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H2,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6602 kcal/mol

Physical Properties
Molecular Weight: 183.138 g/mol	logS: -1.90138	SlogP: 0.6228	Reactive groups: 0

Topological Properties
Globularity: 1.37545e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 2.49966
Sterimol/B4: 5.38676	Sterimol/L: 11.891

Surface and Volume Properties
Accessible surface: 333.549	Positive charged surface: 173.577	Negative charged surface: 159.971	Volume: 149.125
Hydrophobic surface: 140.533	Hydrophilic surface: 193.016

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00173485
ASINEX-ZINC00807469