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MMsINC code: MMs03068301

Type: Neutral
Formula: C₁₉H₁₆F₃NO₄

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3ccc(OCC)cc3)c2CC(O)=O)cc1

InChI:

InChI=1/C19H16F3NO4/c1-2-26-12-5-3-11(4-6-12)18-15(10-17(24)25)14-9-13(27-19(20,21)22)7-8-16(14)23-18/h3-9,23H,2,10H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8272 kcal/mol

Physical Properties
Molecular Weight: 379.334 g/mol	logS: -5.66775	SlogP: 5.17917	Reactive groups: 0

Topological Properties
Globularity: 0.0255668	Sterimol/B1: 2.94035	Sterimol/B2: 3.2523	Sterimol/B3: 4.19436
Sterimol/B4: 5.91807	Sterimol/L: 19.3804

Surface and Volume Properties
Accessible surface: 603.83	Positive charged surface: 305.091	Negative charged surface: 294.933	Volume: 319.375
Hydrophobic surface: 353.665	Hydrophilic surface: 250.165

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03068302
PUBCHEM-ZINC03746205