MMsINC Database Search


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MMsINC code: MMs02891377

Type: Neutral
Formula: C₈H₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1N)C(O)=O

InChI:

InChI=1/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,12H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6498 kcal/mol

Physical Properties
Molecular Weight: 205.135 g/mol	logS: -2.13171	SlogP: 2.2973	Reactive groups: 0

Topological Properties
Globularity: 0.0234506	Sterimol/B1: 2.6369	Sterimol/B2: 2.64022	Sterimol/B3: 2.99252
Sterimol/B4: 5.61926	Sterimol/L: 10.581

Surface and Volume Properties
Accessible surface: 344.43	Positive charged surface: 146.815	Negative charged surface: 197.615	Volume: 154.875
Hydrophobic surface: 107.339	Hydrophilic surface: 237.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02891378
PUBCHEM-ZINC02513559