MMsINC Database Search


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MMsINC code: MMs00349337

Type: Ionized
Formula: C₁₆H₂₀FN₂O₄+

SMILES:

Fc1ccccc1C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C16H19FN2O4/c1-10(21)13-14(11-4-2-3-5-12(11)17)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,14,18,20-21H,6-9H2,1H3/p+1/b13-10-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2681 kcal/mol

Physical Properties
Molecular Weight: 323.344 g/mol	logS: -1.93705	SlogP: -0.2387	Reactive groups: 1

Topological Properties
Globularity: 0.14177	Sterimol/B1: 2.3389	Sterimol/B2: 4.17577	Sterimol/B3: 6.00583
Sterimol/B4: 7.00677	Sterimol/L: 14.3958

Surface and Volume Properties
Accessible surface: 557.098	Positive charged surface: 352.348	Negative charged surface: 204.75	Volume: 299.75
Hydrophobic surface: 369.912	Hydrophilic surface: 187.186

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

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Parent related molecule:

MMs00349331
ASINEX-ZINC04535651