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MMsINC code: MMs03068298

Type: Ionized
Formula: C₁₉H₁₅F₃NO₅-

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3cc(OC)ccc3OC)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H16F3NO5/c1-26-10-4-6-16(27-2)14(7-10)18-13(9-17(24)25)12-8-11(28-19(20,21)22)3-5-15(12)23-18/h3-8,23H,9H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9952 kcal/mol

Physical Properties
Molecular Weight: 394.325 g/mol	logS: -5.65137	SlogP: 3.46297	Reactive groups: 0

Topological Properties
Globularity: 0.0702611	Sterimol/B1: 2.66746	Sterimol/B2: 3.9343	Sterimol/B3: 4.49294
Sterimol/B4: 7.00155	Sterimol/L: 17.306

Surface and Volume Properties
Accessible surface: 595.321	Positive charged surface: 326.533	Negative charged surface: 264.572	Volume: 329.125
Hydrophobic surface: 374.269	Hydrophilic surface: 221.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03068297
PUBCHEM-ZINC03746201