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MMsINC code: MMs02616344

Type: Neutral
Formula: C₁₆H₂₀F₃NO₄

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)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8945 kcal/mol

Physical Properties
Molecular Weight: 347.333 g/mol	logS: -3.58524	SlogP: 3.92737	Reactive groups: 0

Topological Properties
Globularity: 0.166772	Sterimol/B1: 2.865	Sterimol/B2: 3.73286	Sterimol/B3: 4.24954
Sterimol/B4: 7.96221	Sterimol/L: 14.3964

Surface and Volume Properties
Accessible surface: 543.235	Positive charged surface: 303.64	Negative charged surface: 239.595	Volume: 304.375
Hydrophobic surface: 292.335	Hydrophilic surface: 250.9

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

MMs02616345
PEPTECH-ZINC02385890