MMsINC Database Search


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MMsINC code: MMs02858145

Type: Ionized
Formula: C₁₃H₈F₆NO₄-

SMILES:

FC(F)(F)C(=O)c1ccc(cc1)CC(NC(=O)C(F)(F)F)C(=O)[O-]

InChI:

InChI=1/C13H9F6NO4/c14-12(15,16)9(21)7-3-1-6(2-4-7)5-8(10(22)23)20-11(24)13(17,18)19/h1-4,8H,5H2,(H,20,24)(H,22,23)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.274 kcal/mol

Physical Properties
Molecular Weight: 356.198 g/mol	logS: -4.31966	SlogP: 1.61087	Reactive groups: 0

Topological Properties
Globularity: 0.143184	Sterimol/B1: 2.28215	Sterimol/B2: 4.44247	Sterimol/B3: 5.03465
Sterimol/B4: 5.31822	Sterimol/L: 14.0534

Surface and Volume Properties
Accessible surface: 489.615	Positive charged surface: 144.21	Negative charged surface: 345.405	Volume: 253.125
Hydrophobic surface: 136.789	Hydrophilic surface: 352.826

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

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:

MMs02858144
PUBCHEM-ZINC02028329