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MMsINC code: MMs02124406

Type: Ionized
Formula: C₁₆H₂₁F₂N₂O₄+

SMILES:

Fc1cccc(F)c1C(OC(=O)C)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C16H20F2N2O4/c1-11(21)24-15(14-12(17)3-2-4-13(14)18)16(22)19-5-6-20-7-9-23-10-8-20/h2-4,15H,5-10H2,1H3,(H,19,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1269 kcal/mol

Physical Properties
Molecular Weight: 343.35 g/mol	logS: -2.70148	SlogP: -0.3042	Reactive groups: 0

Topological Properties
Globularity: 0.0893648	Sterimol/B1: 2.40446	Sterimol/B2: 3.41951	Sterimol/B3: 4.41582
Sterimol/B4: 8.87372	Sterimol/L: 15.337

Surface and Volume Properties
Accessible surface: 588.037	Positive charged surface: 400.099	Negative charged surface: 187.938	Volume: 310.125
Hydrophobic surface: 477.768	Hydrophilic surface: 110.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02124405
KEYORGANICS-ZINC04109928