MMsINC Database Search


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MMsINC code: MMs00047563

Type: Ionized
Formula: C₁₀H₈F₃O₄-

SMILES:

FC(F)(F)COc1ccc(OC)cc1C(=O)[O-]

InChI:

InChI=1/C10H9F3O4/c1-16-6-2-3-8(7(4-6)9(14)15)17-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9491 kcal/mol

Physical Properties
Molecular Weight: 249.164 g/mol	logS: -2.79848	SlogP: 1.4197	Reactive groups: 0

Topological Properties
Globularity: 0.0317338	Sterimol/B1: 2.56648	Sterimol/B2: 2.66144	Sterimol/B3: 2.69677
Sterimol/B4: 6.24133	Sterimol/L: 13.281

Surface and Volume Properties
Accessible surface: 410.94	Positive charged surface: 192.668	Negative charged surface: 218.272	Volume: 191.875
Hydrophobic surface: 214.405	Hydrophilic surface: 196.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00047562
APOLLO-ZINC00164757