MMsINC Database Search


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MMsINC code: MMs02202562

Type: Neutral
Formula: C₁₇H₂₃F₃N₂O₄

SMILES:

FC(F)(F)C(O)(C(OCC)=O)c1ccc(N(C(=O)NCCCC)C)cc1

InChI:

InChI=1/C17H23F3N2O4/c1-4-6-11-21-15(24)22(3)13-9-7-12(8-10-13)16(25,17(18,19)20)14(23)26-5-2/h7-10,25H,4-6,11H2,1-3H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9949 kcal/mol

Physical Properties
Molecular Weight: 376.375 g/mol	logS: -3.95579	SlogP: 3.6769	Reactive groups: 1

Topological Properties
Globularity: 0.0344676	Sterimol/B1: 3.66068	Sterimol/B2: 3.72044	Sterimol/B3: 4.22682
Sterimol/B4: 4.67575	Sterimol/L: 21.481

Surface and Volume Properties
Accessible surface: 644.229	Positive charged surface: 419.358	Negative charged surface: 224.872	Volume: 335
Hydrophobic surface: 425.99	Hydrophilic surface: 218.239

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.