MMsINC Database Search


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MMsINC code: MMs00054801

Type: Ionized
Formula: C₈H₄F₃O₃-

SMILES:

FC(F)(F)c1cc(O)ccc1C(=O)[O-]

InChI:

InChI=1/C8H5F3O3/c9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h1-3,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6572 kcal/mol

Physical Properties
Molecular Weight: 205.111 g/mol	logS: -2.30933	SlogP: 1.086	Reactive groups: 0

Topological Properties
Globularity: 0.0429392	Sterimol/B1: 2.49228	Sterimol/B2: 2.60932	Sterimol/B3: 3.77819
Sterimol/B4: 4.99836	Sterimol/L: 9.691

Surface and Volume Properties
Accessible surface: 329.438	Positive charged surface: 104.696	Negative charged surface: 224.742	Volume: 146.875
Hydrophobic surface: 116.208	Hydrophilic surface: 213.23

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:

MMs00054800
APOLLO-ZINC02572876