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MMsINC code: MMs01723320

Type: Neutral
Formula: C₂₀H₁₂F₃N₂O₃-

SMILES:

FC(F)(F)c1cc(ccc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(=O)[O-])C2=O

InChI:

InChI=1/C20H13F3N2O3/c21-20(22,23)14-3-1-2-11(9-14)8-12-6-7-25-17(12)24-16-10-13(19(27)28)4-5-15(16)18(25)26/h1-5,8-10H,6-7H2,(H,27,28)/p-1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0449 kcal/mol

Physical Properties
Molecular Weight: 385.321 g/mol	logS: -5.68593	SlogP: 3.3535	Reactive groups: 0

Topological Properties
Globularity: 0.0508787	Sterimol/B1: 2.25902	Sterimol/B2: 4.37407	Sterimol/B3: 5.55902
Sterimol/B4: 6.14367	Sterimol/L: 17.7162

Surface and Volume Properties
Accessible surface: 592.618	Positive charged surface: 264.86	Negative charged surface: 327.758	Volume: 318.375
Hydrophobic surface: 348.11	Hydrophilic surface: 244.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01723321
ENAMINE-ZINC07156585