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MMsINC code: MMs02167617

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1cc(Oc2ncc(NC(=O)CCCC(O)=O)cc2)ccc1

InChI:

InChI=1/C17H15F3N2O4/c18-17(19,20)11-3-1-4-13(9-11)26-15-8-7-12(10-21-15)22-14(23)5-2-6-16(24)25/h1,3-4,7-10H,2,5-6H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5232 kcal/mol

Physical Properties
Molecular Weight: 368.311 g/mol	logS: -3.4408	SlogP: 4.3976	Reactive groups: 0

Topological Properties
Globularity: 0.0406506	Sterimol/B1: 2.67272	Sterimol/B2: 3.27001	Sterimol/B3: 4.2242
Sterimol/B4: 5.64313	Sterimol/L: 19.567

Surface and Volume Properties
Accessible surface: 607.041	Positive charged surface: 333.149	Negative charged surface: 273.891	Volume: 307.625
Hydrophobic surface: 356.623	Hydrophilic surface: 250.418

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02167618
MAYBRIDGE-ZINC04334094