MMsINC Database Search


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MMsINC code: MMs01986817

Type: Neutral
Formula: C₁₉H₂₀F₃NO₃

SMILES:

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

InChI:

InChI=1/C19H20F3NO3/c1-2-6-18(24)23-16-13-14(19(20,21)22)9-10-17(16)26-12-11-25-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6558 kcal/mol

Physical Properties
Molecular Weight: 367.367 g/mol	logS: -5.26297	SlogP: 5.2133	Reactive groups: 0

Topological Properties
Globularity: 0.0570954	Sterimol/B1: 1.98262	Sterimol/B2: 2.94968	Sterimol/B3: 4.13852
Sterimol/B4: 11.214	Sterimol/L: 15.9634

Surface and Volume Properties
Accessible surface: 647.955	Positive charged surface: 368.529	Negative charged surface: 279.426	Volume: 331.75
Hydrophobic surface: 476.111	Hydrophilic surface: 171.844

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.