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MMsINC code: MMs00061168

Type: Ionized
Formula: C₁₈H₂₂FN₂O₄+

SMILES:

Fc1ccccc1C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C18H21FN2O4/c1-12(22)15-16(13-4-2-3-5-14(13)19)21(18(24)17(15)23)7-6-20-8-10-25-11-9-20/h2-5,16,22H,6-11H2,1H3/p+1/b15-12+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8542 kcal/mol

Physical Properties
Molecular Weight: 349.382 g/mol	logS: -2.56202	SlogP: 0.1207	Reactive groups: 1

Topological Properties
Globularity: 0.138094	Sterimol/B1: 2.38969	Sterimol/B2: 3.70068	Sterimol/B3: 4.29507
Sterimol/B4: 9.11956	Sterimol/L: 14.6465

Surface and Volume Properties
Accessible surface: 581.162	Positive charged surface: 378.83	Negative charged surface: 202.332	Volume: 326.125
Hydrophobic surface: 451.148	Hydrophilic surface: 130.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00061161
ASINEX-ZINC00034945