MMsINC Database Search


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MMsINC code: MMs01624097

Type: Neutral
Formula: C₁₆H₁₂F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccc(cc2)C(OC)=O)ccc1

InChI:

InChI=1/C16H12F3NO3/c1-23-15(22)11-7-5-10(6-8-11)14(21)20-13-4-2-3-12(9-13)16(17,18)19/h2-9H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6209 kcal/mol

Physical Properties
Molecular Weight: 323.27 g/mol	logS: -4.79315	SlogP: 4.0558	Reactive groups: 0

Topological Properties
Globularity: 0.0148997	Sterimol/B1: 2.50424	Sterimol/B2: 3.15779	Sterimol/B3: 3.39345
Sterimol/B4: 5.47075	Sterimol/L: 17.7138

Surface and Volume Properties
Accessible surface: 532.454	Positive charged surface: 265.38	Negative charged surface: 267.073	Volume: 271.875
Hydrophobic surface: 353.668	Hydrophilic surface: 178.786

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.