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MMsINC code: MMs01893251

Type: Ionized
Formula: C₁₇H₁₁F₆N₂O₃-

SMILES:

FC(F)(F)C(Nc1ccccc1C(=O)[O-])(NC(=O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C17H12F6N2O3/c18-16(19,20)15(17(21,22)23,25-13(26)10-6-2-1-3-7-10)24-12-9-5-4-8-11(12)14(27)28/h1-9,24H,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.648 kcal/mol

Physical Properties
Molecular Weight: 405.274 g/mol	logS: -5.5736	SlogP: 3.5527	Reactive groups: 0

Topological Properties
Globularity: 0.226293	Sterimol/B1: 3.91858	Sterimol/B2: 4.23939	Sterimol/B3: 4.27108
Sterimol/B4: 6.7071	Sterimol/L: 14.0251

Surface and Volume Properties
Accessible surface: 552.512	Positive charged surface: 199.643	Negative charged surface: 352.869	Volume: 308.625
Hydrophobic surface: 314.742	Hydrophilic surface: 237.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01893250
IBS-ZINC04785813