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MMsINC code: MMs02616345

Type: Ionized
Formula: C₁₆H₁₉F₃NO₄-

SMILES:

FC(F)(F)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-4-6-11(7-5-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1299 kcal/mol

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

Topological Properties
Globularity: 0.191534	Sterimol/B1: 2.55248	Sterimol/B2: 3.71737	Sterimol/B3: 3.90079
Sterimol/B4: 8.97596	Sterimol/L: 12.8362

Surface and Volume Properties
Accessible surface: 555.926	Positive charged surface: 284.977	Negative charged surface: 270.95	Volume: 305.5
Hydrophobic surface: 296.395	Hydrophilic surface: 259.531

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:

MMs02616344
PEPTECH-ZINC02385890