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MMsINC code: MMs00534747

Type: Neutral
Formula: C₁₆H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C16H19FN2O4/c1-9(2)14(16(22)23)19-15(21)13(18-10(3)20)8-11-4-6-12(17)7-5-11/h4-9,14H,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b13-8-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.317 kcal/mol

Physical Properties
Molecular Weight: 322.336 g/mol	logS: -3.30388	SlogP: 1.5281	Reactive groups: 0

Topological Properties
Globularity: 0.0469053	Sterimol/B1: 2.35144	Sterimol/B2: 4.29739	Sterimol/B3: 4.451
Sterimol/B4: 5.27912	Sterimol/L: 16.0214

Surface and Volume Properties
Accessible surface: 541.594	Positive charged surface: 297.153	Negative charged surface: 244.441	Volume: 296.375
Hydrophobic surface: 372.202	Hydrophilic surface: 169.392

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00534748
CHEMBLOCK-ZINC02983184