MMsINC Database Search


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MMsINC code: MMs00042912

Type: Ionized
Formula: C₁₃H₈F₃O₄-

SMILES:

FC(F)(F)c1oc(cc1C(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C13H9F3O4/c1-19-8-4-2-7(3-5-8)10-6-9(12(17)18)11(20-10)13(14,15)16/h2-6H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8233 kcal/mol

Physical Properties
Molecular Weight: 285.197 g/mol	logS: -4.86841	SlogP: 2.649	Reactive groups: 0

Topological Properties
Globularity: 0.0109398	Sterimol/B1: 2.59211	Sterimol/B2: 2.59621	Sterimol/B3: 4.45237
Sterimol/B4: 4.6306	Sterimol/L: 15.2043

Surface and Volume Properties
Accessible surface: 461.975	Positive charged surface: 207.258	Negative charged surface: 254.717	Volume: 223.875
Hydrophobic surface: 266.623	Hydrophilic surface: 195.352

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00042911
APOLLO-ZINC00113455