MMsINC Database Search


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MMsINC code: MMs01712604

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1NC(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H17F3N2O3/c21-20(22,23)15-6-2-4-8-17(15)25-18(26)12-28-19(27)10-9-13-11-24-16-7-3-1-5-14(13)16/h1-8,11,24H,9-10,12H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9981 kcal/mol

Physical Properties
Molecular Weight: 390.361 g/mol	logS: -5.05288	SlogP: 4.61267	Reactive groups: 1

Topological Properties
Globularity: 0.035343	Sterimol/B1: 2.28239	Sterimol/B2: 3.04355	Sterimol/B3: 4.97483
Sterimol/B4: 5.95574	Sterimol/L: 19.7339

Surface and Volume Properties
Accessible surface: 645.924	Positive charged surface: 324.772	Negative charged surface: 316.432	Volume: 340.875
Hydrophobic surface: 434.181	Hydrophilic surface: 211.743

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.