MMsINC Database Search


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MMsINC code: MMs01228112

Type: Neutral
Formula: C₈H₆F₃NO₂

SMILES:

FC(F)(F)c1cc(N)c(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2554 kcal/mol

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

Topological Properties
Globularity: 0.0235875	Sterimol/B1: 2.50813	Sterimol/B2: 2.61321	Sterimol/B3: 2.66384
Sterimol/B4: 5.69375	Sterimol/L: 10.6602

Surface and Volume Properties
Accessible surface: 347.074	Positive charged surface: 150.281	Negative charged surface: 196.793	Volume: 153.25
Hydrophobic surface: 106.503	Hydrophilic surface: 240.571

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

MMs01228113
ENAMINE-ZINC00288832