MMsINC Database Search


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MMsINC code: MMs00020259

Type: Ionized
Formula: C₁₀H₅F₆O₃-

SMILES:

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

InChI:

InChI=1/C10H6F6O3/c11-9(12,13)8(19,10(14,15)16)6-3-1-5(2-4-6)7(17)18/h1-4,19H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1197 kcal/mol

Physical Properties
Molecular Weight: 287.135 g/mol	logS: -3.55173	SlogP: 2.5136	Reactive groups: 0

Topological Properties
Globularity: 0.116982	Sterimol/B1: 2.52612	Sterimol/B2: 3.26068	Sterimol/B3: 3.81129
Sterimol/B4: 4.81391	Sterimol/L: 11.9382

Surface and Volume Properties
Accessible surface: 390.211	Positive charged surface: 99.2515	Negative charged surface: 290.959	Volume: 191.625
Hydrophobic surface: 108.558	Hydrophilic surface: 281.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00020258
ALFAAESAR-ZINC00157021