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MMsINC code: MMs00498370

Type: Ionized
Formula: C₁₆H₁₅F₃NO₄-

SMILES:

FC(F)(F)Oc1ccc(NC(=O)C2CC(=CCC2C(=O)[O-])C)cc1

InChI:

InChI=1/C16H16F3NO4/c1-9-2-7-12(15(22)23)13(8-9)14(21)20-10-3-5-11(6-4-10)24-16(17,18)19/h2-6,12-13H,7-8H2,1H3,(H,20,21)(H,22,23)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9288 kcal/mol

Physical Properties
Molecular Weight: 342.293 g/mol	logS: -3.29445	SlogP: 2.666	Reactive groups: 0

Topological Properties
Globularity: 0.0260093	Sterimol/B1: 2.17373	Sterimol/B2: 2.3963	Sterimol/B3: 3.51921
Sterimol/B4: 7.52898	Sterimol/L: 17.3304

Surface and Volume Properties
Accessible surface: 537.863	Positive charged surface: 260.464	Negative charged surface: 277.399	Volume: 282.125
Hydrophobic surface: 315.573	Hydrophilic surface: 222.29

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

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:

MMs00498369
CHEMBLOCK-ZINC00106220