MMsINC Database Search


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MMsINC code: MMs00193227

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O₂

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C16H11F3N2O2/c1-9-2-7-13-12(8-9)21-14(23-13)10-3-5-11(6-4-10)20-15(22)16(17,18)19/h2-8H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2578 kcal/mol

Physical Properties
Molecular Weight: 320.27 g/mol	logS: -6.45955	SlogP: 4.72392	Reactive groups: 0

Topological Properties
Globularity: 0.00841515	Sterimol/B1: 2.58162	Sterimol/B2: 2.78562	Sterimol/B3: 3.27254
Sterimol/B4: 5.1031	Sterimol/L: 18.0461

Surface and Volume Properties
Accessible surface: 533.921	Positive charged surface: 245.054	Negative charged surface: 288.867	Volume: 266.75
Hydrophobic surface: 338.997	Hydrophilic surface: 194.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.