MMsINC Database Search


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MMsINC code: MMs01084798

Type: Neutral
Formula: C₂₁H₂₂F₃NO₅

SMILES:

FC(F)(F)C(O)(C(OCC)=O)c1ccc(N(C(=O)COc2ccccc2)CC)cc1

InChI:

InChI=1/C21H22F3NO5/c1-3-25(18(26)14-30-17-8-6-5-7-9-17)16-12-10-15(11-13-16)20(28,21(22,23)24)19(27)29-4-2/h5-13,28H,3-4,14H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.025 kcal/mol

Physical Properties
Molecular Weight: 425.403 g/mol	logS: -5.2423	SlogP: 4.1629	Reactive groups: 1

Topological Properties
Globularity: 0.0475998	Sterimol/B1: 2.51839	Sterimol/B2: 3.30486	Sterimol/B3: 4.62163
Sterimol/B4: 7.47013	Sterimol/L: 21.4717

Surface and Volume Properties
Accessible surface: 688.058	Positive charged surface: 383.455	Negative charged surface: 304.602	Volume: 374.375
Hydrophobic surface: 471.419	Hydrophilic surface: 216.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.