MMsINC Database Search


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MMsINC code: MMs01672126

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₄

SMILES:

FC(F)(F)Cn1c(C)c(cc1C)C(=O)COC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C20H17F3N2O4/c1-11-7-14(12(2)25(11)10-20(21,22)23)17(26)9-29-19(28)15-8-18(27)24-16-6-4-3-5-13(15)16/h3-8H,9-10H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1583 kcal/mol

Physical Properties
Molecular Weight: 406.36 g/mol	logS: -4.7792	SlogP: 4.11514	Reactive groups: 0

Topological Properties
Globularity: 0.0169868	Sterimol/B1: 2.31639	Sterimol/B2: 2.55702	Sterimol/B3: 3.65611
Sterimol/B4: 7.50419	Sterimol/L: 17.8407

Surface and Volume Properties
Accessible surface: 616.221	Positive charged surface: 308.789	Negative charged surface: 307.432	Volume: 345.25
Hydrophobic surface: 388.019	Hydrophilic surface: 228.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.