MMsINC Database Search


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MMsINC code: MMs01662508

Type: Neutral
Formula: C₁₆H₁₇F₃N₂O₃

SMILES:

FC(F)(F)CNC(=O)COC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17F3N2O3/c17-16(18,19)10-21-14(22)9-24-15(23)7-3-4-11-8-20-13-6-2-1-5-12(11)13/h1-2,5-6,8,20H,3-4,7,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5807 kcal/mol

Physical Properties
Molecular Weight: 342.317 g/mol	logS: -3.45723	SlogP: 3.13217	Reactive groups: 1

Topological Properties
Globularity: 0.034044	Sterimol/B1: 2.47162	Sterimol/B2: 2.91061	Sterimol/B3: 3.7665
Sterimol/B4: 6.84716	Sterimol/L: 20.0497

Surface and Volume Properties
Accessible surface: 605.91	Positive charged surface: 329.041	Negative charged surface: 272.15	Volume: 294.75
Hydrophobic surface: 360.207	Hydrophilic surface: 245.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.