MMsINC Database Search


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MMsINC code: MMs00712040

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₄

SMILES:

FC(F)(F)C(=O)c1c2c(n(c1)CC(=O)N)cc(cc2)C(OC)=O

InChI:

InChI=1/C14H11F3N2O4/c1-23-13(22)7-2-3-8-9(12(21)14(15,16)17)5-19(6-11(18)20)10(8)4-7/h2-5H,6H2,1H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.908 kcal/mol

Physical Properties
Molecular Weight: 328.246 g/mol	logS: -3.61698	SlogP: 2.3445	Reactive groups: 0

Topological Properties
Globularity: 0.0415182	Sterimol/B1: 2.83778	Sterimol/B2: 3.37844	Sterimol/B3: 4.76171
Sterimol/B4: 6.78888	Sterimol/L: 14.4735

Surface and Volume Properties
Accessible surface: 519.672	Positive charged surface: 266.916	Negative charged surface: 246.521	Volume: 260.75
Hydrophobic surface: 235.75	Hydrophilic surface: 283.922

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.