MMsINC Database Search


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MMsINC code: MMs01513913

Type: Neutral
Formula: C₁₉H₁₄F₃NO₃

SMILES:

FC(F)(F)c1ccccc1C(OCC(=O)c1c2c([nH]c1C)cccc2)=O

InChI:

InChI=1/C19H14F3NO3/c1-11-17(13-7-3-5-9-15(13)23-11)16(24)10-26-18(25)12-6-2-4-8-14(12)19(20,21)22/h2-9,23H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7809 kcal/mol

Physical Properties
Molecular Weight: 361.319 g/mol	logS: -5.5257	SlogP: 4.84632	Reactive groups: 0

Topological Properties
Globularity: 0.0900751	Sterimol/B1: 2.17924	Sterimol/B2: 4.0203	Sterimol/B3: 4.81226
Sterimol/B4: 8.3576	Sterimol/L: 16.8322

Surface and Volume Properties
Accessible surface: 584.132	Positive charged surface: 271.847	Negative charged surface: 307.465	Volume: 309.125
Hydrophobic surface: 415.267	Hydrophilic surface: 168.865

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.