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MMsINC code: MMs03070344

Type: Neutral
Formula: C₁₈H₁₂F₃NO₄

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(cc(cc2)C(O)=O)c1CC(O)=O

InChI:

InChI=1/C18H12F3NO4/c19-18(20,21)13-4-2-1-3-10(13)16-12(8-15(23)24)11-7-9(17(25)26)5-6-14(11)22-16/h1-7,22H,8H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8096 kcal/mol

Physical Properties
Molecular Weight: 363.291 g/mol	logS: -5.12678	SlogP: 4.49047	Reactive groups: 0

Topological Properties
Globularity: 0.099804	Sterimol/B1: 2.13489	Sterimol/B2: 4.91843	Sterimol/B3: 5.26025
Sterimol/B4: 5.48128	Sterimol/L: 15.993

Surface and Volume Properties
Accessible surface: 537.987	Positive charged surface: 260.564	Negative charged surface: 274.955	Volume: 298.625
Hydrophobic surface: 265.369	Hydrophilic surface: 272.618

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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

MMs03070345
PUBCHEM-ZINC03752621