MMsINC Database Search


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MMsINC code: MMs01372306

Type: Neutral
Formula: C₁₆H₁₇F₃N₂O₄

SMILES:

FC(F)(F)C1(O)N(CCOC)C(=O)C(NC(=O)c2ccccc2)=CC1

InChI:

InChI=1/C16H17F3N2O4/c1-25-10-9-21-14(23)12(7-8-15(21,24)16(17,18)19)20-13(22)11-5-3-2-4-6-11/h2-7,24H,8-10H2,1H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.822 kcal/mol

Physical Properties
Molecular Weight: 358.316 g/mol	logS: -3.27877	SlogP: 1.8498	Reactive groups: 0

Topological Properties
Globularity: 0.0731973	Sterimol/B1: 2.19069	Sterimol/B2: 3.47665	Sterimol/B3: 4.04713
Sterimol/B4: 8.47969	Sterimol/L: 15.0938

Surface and Volume Properties
Accessible surface: 548.94	Positive charged surface: 333.443	Negative charged surface: 215.497	Volume: 300.25
Hydrophobic surface: 379.235	Hydrophilic surface: 169.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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.