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MMsINC code: MMs02866324

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₄

SMILES:

FC(F)(F)C(NC(=O)c1ccccc1)(NCc1occc1)C(OCC)=O

InChI:

InChI=1/C17H17F3N2O4/c1-2-25-15(24)16(17(18,19)20,21-11-13-9-6-10-26-13)22-14(23)12-7-4-3-5-8-12/h3-10,21H,2,11H2,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.004 kcal/mol

Physical Properties
Molecular Weight: 370.327 g/mol	logS: -4.69175	SlogP: 3.3072	Reactive groups: 1

Topological Properties
Globularity: 0.103013	Sterimol/B1: 2.20539	Sterimol/B2: 2.80163	Sterimol/B3: 5.35568
Sterimol/B4: 10.7398	Sterimol/L: 15.3484

Surface and Volume Properties
Accessible surface: 598.472	Positive charged surface: 291.064	Negative charged surface: 307.409	Volume: 315.625
Hydrophobic surface: 434.85	Hydrophilic surface: 163.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.