MMsINC Database Search


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MMsINC code: MMs01985844

Type: Neutral
Formula: C₁₃H₁₆F₃NO₂

SMILES:

FC(F)(F)C(=O)Nc1ccc(OCCCCC)cc1

InChI:

InChI=1/C13H16F3NO2/c1-2-3-4-9-19-11-7-5-10(6-8-11)17-12(18)13(14,15)16/h5-8H,2-4,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4306 kcal/mol

Physical Properties
Molecular Weight: 275.27 g/mol	logS: -4.27976	SlogP: 4.1763	Reactive groups: 0

Topological Properties
Globularity: 0.0173096	Sterimol/B1: 2.59562	Sterimol/B2: 2.76461	Sterimol/B3: 2.97852
Sterimol/B4: 4.82437	Sterimol/L: 18.3738

Surface and Volume Properties
Accessible surface: 519.613	Positive charged surface: 287.767	Negative charged surface: 231.846	Volume: 246.625
Hydrophobic surface: 331.927	Hydrophilic surface: 187.686

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.