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MMsINC code: MMs00543522

Type: Neutral
Formula: C₁₇H₂₃F₃N₂O₅

SMILES:

FC(F)(F)C(N1CC(NCC1)C)(C(OC)=O)c1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C17H23F3N2O5/c1-10-9-22(6-5-21-10)16(15(24)27-4,17(18,19)20)11-7-12(25-2)14(23)13(8-11)26-3/h7-8,10,21,23H,5-6,9H2,1-4H3/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.615 kcal/mol

Physical Properties
Molecular Weight: 392.374 g/mol	logS: -2.72929	SlogP: 2.3651	Reactive groups: 1

Topological Properties
Globularity: 0.280285	Sterimol/B1: 2.14113	Sterimol/B2: 5.16365	Sterimol/B3: 6.90555
Sterimol/B4: 7.26806	Sterimol/L: 13.1407

Surface and Volume Properties
Accessible surface: 568.344	Positive charged surface: 418.721	Negative charged surface: 149.623	Volume: 332.125
Hydrophobic surface: 375.058	Hydrophilic surface: 193.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00543523
CHEMBLOCK-ZINC04142556