MMsINC Database Search


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MMsINC code: MMs01781008

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O₄

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(NC(=O)NCCCC)cc1

InChI:

InChI=1/C15H19F3N2O4/c1-3-4-9-19-13(22)20-11-7-5-10(6-8-11)14(23,12(21)24-2)15(16,17)18/h5-8,23H,3-4,9H2,1-2H3,(H2,19,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0332 kcal/mol

Physical Properties
Molecular Weight: 348.321 g/mol	logS: -3.73457	SlogP: 3.2625	Reactive groups: 1

Topological Properties
Globularity: 0.0461999	Sterimol/B1: 3.51636	Sterimol/B2: 3.81238	Sterimol/B3: 4.57555
Sterimol/B4: 4.80332	Sterimol/L: 19.9494

Surface and Volume Properties
Accessible surface: 598.396	Positive charged surface: 375.925	Negative charged surface: 222.471	Volume: 297.25
Hydrophobic surface: 365.557	Hydrophilic surface: 232.839

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: no related molecules available.