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MMsINC code: MMs03068318

Type: Ionized
Formula: C₁₉H₁₅F₃NO₃-

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3cc(ccc3C)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H16F3NO3/c1-10-3-4-11(2)13(7-10)18-15(9-17(24)25)14-8-12(26-19(20,21)22)5-6-16(14)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)=63.7581 kcal/mol

Physical Properties
Molecular Weight: 362.327 g/mol	logS: -6.49845	SlogP: 4.06261	Reactive groups: 0

Topological Properties
Globularity: 0.080292	Sterimol/B1: 2.56072	Sterimol/B2: 3.9114	Sterimol/B3: 4.99267
Sterimol/B4: 6.41789	Sterimol/L: 16.4664

Surface and Volume Properties
Accessible surface: 563.472	Positive charged surface: 254.268	Negative charged surface: 304.581	Volume: 313
Hydrophobic surface: 363.831	Hydrophilic surface: 199.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03068317
PUBCHEM-ZINC03746233