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MMsINC code: MMs00558394

Type: Ionized
Formula: C₁₆H₂₀FN₂O₄+

SMILES:

Fc1cc(ccc1)C1N(CC[NH2+]CCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H19FN2O4/c1-10(21)13-14(11-3-2-4-12(17)9-11)19(16(23)15(13)22)7-5-18-6-8-20/h2-4,9,13-14,18,20H,5-8H2,1H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.988 kcal/mol

Physical Properties
Molecular Weight: 323.344 g/mol	logS: -1.83539	SlogP: -0.8655	Reactive groups: 0

Topological Properties
Globularity: 0.155697	Sterimol/B1: 2.24969	Sterimol/B2: 2.65546	Sterimol/B3: 5.86388
Sterimol/B4: 9.4756	Sterimol/L: 13.6186

Surface and Volume Properties
Accessible surface: 573.991	Positive charged surface: 356.071	Negative charged surface: 217.92	Volume: 301.625
Hydrophobic surface: 396.375	Hydrophilic surface: 177.616

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

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:

MMs00558388
CHEMBLOCK-ZINC04576461