MMsINC Database Search


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MMsINC code: MMs03477583

Type: Ionized
Formula: C₁₉H₁₃F₃NO₂-

SMILES:

FC(F)(F)c1cc2c(nc(cc2C(=O)[O-])-c2ccc(cc2)CC)cc1

InChI:

InChI=1/C19H14F3NO2/c1-2-11-3-5-12(6-4-11)17-10-15(18(24)25)14-9-13(19(20,21)22)7-8-16(14)23-17/h3-10H,2H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9324 kcal/mol

Physical Properties
Molecular Weight: 344.312 g/mol	logS: -6.64414	SlogP: 4.15797	Reactive groups: 0

Topological Properties
Globularity: 0.023031	Sterimol/B1: 2.3844	Sterimol/B2: 3.6075	Sterimol/B3: 3.74583
Sterimol/B4: 6.61678	Sterimol/L: 17.378

Surface and Volume Properties
Accessible surface: 561.317	Positive charged surface: 233.396	Negative charged surface: 317.399	Volume: 298.125
Hydrophobic surface: 339.49	Hydrophilic surface: 221.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03477582
PUBCHEM-ZINC05985199