MMsINC Database Search


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MMsINC code: MMs02126477

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1C(=O)Nc1cc(OC(C)C)ccc1

InChI:

InChI=1/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6305 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -5.11622	SlogP: 5.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0408983	Sterimol/B1: 2.12941	Sterimol/B2: 4.13609	Sterimol/B3: 4.89871
Sterimol/B4: 5.91722	Sterimol/L: 16.5324

Surface and Volume Properties
Accessible surface: 539.864	Positive charged surface: 276.047	Negative charged surface: 263.817	Volume: 285.5
Hydrophobic surface: 381.493	Hydrophilic surface: 158.371

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.