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MMsINC code: MMs02616335

Type: Ionized
Formula: C₁₆H₁₉F₃NO₄-

SMILES:

FC(F)(F)c1ccccc1CC(NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C16H20F3NO4/c1-15(2,3)24-14(23)20-11(9-13(21)22)8-10-6-4-5-7-12(10)16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,21,22)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.482 kcal/mol

Physical Properties
Molecular Weight: 346.325 g/mol	logS: -3.84569	SlogP: 2.59267	Reactive groups: 0

Topological Properties
Globularity: 0.17855	Sterimol/B1: 3.70993	Sterimol/B2: 3.82197	Sterimol/B3: 4.43475
Sterimol/B4: 8.05647	Sterimol/L: 13.2054

Surface and Volume Properties
Accessible surface: 539.724	Positive charged surface: 277.228	Negative charged surface: 262.496	Volume: 302.75
Hydrophobic surface: 298.271	Hydrophilic surface: 241.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02616334
PEPTECH-ZINC02385884