MMsINC Database Search


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MMsINC code: MMs01986816

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)C)c(OCCOc2ccccc2)cc1

InChI:

InChI=1/C17H16F3NO3/c1-12(22)21-15-11-13(17(18,19)20)7-8-16(15)24-10-9-23-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9607 kcal/mol

Physical Properties
Molecular Weight: 339.313 g/mol	logS: -4.54598	SlogP: 4.4331	Reactive groups: 0

Topological Properties
Globularity: 0.0556049	Sterimol/B1: 2.18102	Sterimol/B2: 2.6733	Sterimol/B3: 4.3192
Sterimol/B4: 8.73686	Sterimol/L: 16.9062

Surface and Volume Properties
Accessible surface: 586.69	Positive charged surface: 307.981	Negative charged surface: 278.709	Volume: 295
Hydrophobic surface: 430.132	Hydrophilic surface: 156.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.