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MMsINC code: MMs00337810

Type: Ionized
Formula: C₁₇H₂₂FN₂O₄+

SMILES:

Fc1ccc(cc1)C1N(CCC[NH2+]CCO)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C17H21FN2O4/c1-11(22)14-15(12-3-5-13(18)6-4-12)20(17(24)16(14)23)9-2-7-19-8-10-21/h3-6,15,19,21,23H,2,7-10H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4744 kcal/mol

Physical Properties
Molecular Weight: 337.371 g/mol	logS: -2.13882	SlogP: 0.1514	Reactive groups: 1

Topological Properties
Globularity: 0.135729	Sterimol/B1: 1.969	Sterimol/B2: 3.40707	Sterimol/B3: 6.33275
Sterimol/B4: 7.92405	Sterimol/L: 15.4851

Surface and Volume Properties
Accessible surface: 599.393	Positive charged surface: 397.389	Negative charged surface: 202.004	Volume: 317.5
Hydrophobic surface: 409.899	Hydrophilic surface: 189.494

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00337806
ASINEX-ZINC04453676