MMsINC Database Search


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MMsINC code: MMs02027480

Type: Neutral
Formula: C₁₆H₁₉F₃N₂O₃

SMILES:

FC(F)(F)C1(O)NC(=O)NC(C1C(=O)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H19F3N2O3/c1-8(2)10-4-6-11(7-5-10)13-12(9(3)22)15(24,16(17,18)19)21-14(23)20-13/h4-8,12-13,24H,1-3H3,(H2,20,21,23)/t12-,13+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1559 kcal/mol

Physical Properties
Molecular Weight: 344.333 g/mol	logS: -4.05703	SlogP: 3.1354	Reactive groups: 0

Topological Properties
Globularity: 0.123639	Sterimol/B1: 3.19033	Sterimol/B2: 3.7381	Sterimol/B3: 4.31337
Sterimol/B4: 5.65807	Sterimol/L: 14.8939

Surface and Volume Properties
Accessible surface: 516.955	Positive charged surface: 285.462	Negative charged surface: 231.494	Volume: 294.25
Hydrophobic surface: 271.239	Hydrophilic surface: 245.716

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.