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MMsINC code: MMs00562524

Type: Ionized
Formula: C₁₈H₁₅F₃NO₄-

SMILES:

FC(F)(F)Oc1ccc(NC(=O)C(Cc2ccccc2)CC(=O)[O-])cc1

InChI:

InChI=1/C18H16F3NO4/c19-18(20,21)26-15-8-6-14(7-9-15)22-17(25)13(11-16(23)24)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2,(H,22,25)(H,23,24)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1408 kcal/mol

Physical Properties
Molecular Weight: 366.315 g/mol	logS: -4.50036	SlogP: 2.94247	Reactive groups: 0

Topological Properties
Globularity: 0.0470193	Sterimol/B1: 2.3653	Sterimol/B2: 3.55469	Sterimol/B3: 4.66417
Sterimol/B4: 5.7975	Sterimol/L: 18.8305

Surface and Volume Properties
Accessible surface: 572.537	Positive charged surface: 247.971	Negative charged surface: 324.567	Volume: 310.625
Hydrophobic surface: 365.042	Hydrophilic surface: 207.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00562523
CHEMBLOCK-ZINC04618985