MMsINC Database Search


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MMsINC code: MMs00620591

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃

SMILES:

FC(F)(F)Oc1ccc(NC(=O)CCOc2cc(ccc2)C)cc1

InChI:

InChI=1/C17H16F3NO3/c1-12-3-2-4-15(11-12)23-10-9-16(22)21-13-5-7-14(8-6-13)24-17(18,19)20/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)=80.7679 kcal/mol

Physical Properties
Molecular Weight: 339.313 g/mol	logS: -4.97686	SlogP: 4.72112	Reactive groups: 0

Topological Properties
Globularity: 0.0146244	Sterimol/B1: 3.08053	Sterimol/B2: 3.12994	Sterimol/B3: 3.19235
Sterimol/B4: 5.16354	Sterimol/L: 20.5368

Surface and Volume Properties
Accessible surface: 586.726	Positive charged surface: 302.773	Negative charged surface: 283.953	Volume: 295.125
Hydrophobic surface: 422.245	Hydrophilic surface: 164.481

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.