MMsINC Database Search


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MMsINC code: MMs02027482

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4852 kcal/mol

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

Topological Properties
Globularity: 0.106713	Sterimol/B1: 2.61746	Sterimol/B2: 3.89249	Sterimol/B3: 5.03578
Sterimol/B4: 6.56975	Sterimol/L: 14.924

Surface and Volume Properties
Accessible surface: 522.853	Positive charged surface: 288.284	Negative charged surface: 234.568	Volume: 292.375
Hydrophobic surface: 272.65	Hydrophilic surface: 250.203

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.