MMsINC Database Search


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MMsINC code: MMs00054802

Type: Neutral
Formula: C₈H₅F₃O₃

SMILES:

FC(F)(F)c1cc(ccc1O)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4901 kcal/mol

Physical Properties
Molecular Weight: 206.119 g/mol	logS: -2.04888	SlogP: 2.4207	Reactive groups: 0

Topological Properties
Globularity: 0.0316957	Sterimol/B1: 2.61677	Sterimol/B2: 2.65797	Sterimol/B3: 3.09696
Sterimol/B4: 5.39978	Sterimol/L: 10.495

Surface and Volume Properties
Accessible surface: 341.657	Positive charged surface: 135.705	Negative charged surface: 205.952	Volume: 149.5
Hydrophobic surface: 109.683	Hydrophilic surface: 231.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00054803
APOLLO-ZINC02572877