MMsINC Database Search


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MMsINC code: MMs00396968

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₄

SMILES:

FC(F)(F)C(O)(CC(=O)Nc1ccc(cc1)C#N)C(OC)=O

InChI:

InChI=1/C13H11F3N2O4/c1-22-11(20)12(21,13(14,15)16)6-10(19)18-9-4-2-8(7-17)3-5-9/h2-5,21H,6H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8658 kcal/mol

Physical Properties
Molecular Weight: 316.235 g/mol	logS: -3.10844	SlogP: 1.77318	Reactive groups: 1

Topological Properties
Globularity: 0.0483261	Sterimol/B1: 2.22914	Sterimol/B2: 2.87483	Sterimol/B3: 3.71814
Sterimol/B4: 7.12081	Sterimol/L: 15.2456

Surface and Volume Properties
Accessible surface: 504.993	Positive charged surface: 258.499	Negative charged surface: 246.495	Volume: 252.5
Hydrophobic surface: 249.364	Hydrophilic surface: 255.629

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.