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MMsINC code: MMs01989466

Type: Ionized
Formula: C₁₃H₁₁FNO₂-

SMILES:

Fc1cc2c(nc(cc2C(=O)[O-])C(C)C)cc1

InChI:

InChI=1/C13H12FNO2/c1-7(2)12-6-10(13(16)17)9-5-8(14)3-4-11(9)15-12/h3-7H,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2448 kcal/mol

Physical Properties
Molecular Weight: 232.234 g/mol	logS: -3.21518	SlogP: 1.8608	Reactive groups: 0

Topological Properties
Globularity: 0.0919911	Sterimol/B1: 2.39045	Sterimol/B2: 4.15995	Sterimol/B3: 4.9067
Sterimol/B4: 5.76757	Sterimol/L: 12.4773

Surface and Volume Properties
Accessible surface: 430.137	Positive charged surface: 220.589	Negative charged surface: 204.332	Volume: 212.75
Hydrophobic surface: 296.117	Hydrophilic surface: 134.02

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:

MMs01989465
IFLAB-ZINC02456137