MMsINC Database Search


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MMsINC code: MMs00024657

Type: Neutral
Formula: C₅H₅F₆NO₂

SMILES:

FC(F)(F)C(C(N)C(O)=O)C(F)(F)F

InChI:

InChI=1/C5H5F6NO2/c6-4(7,8)2(5(9,10)11)1(12)3(13)14/h1-2H,12H2,(H,13,14)/t1-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.86357 kcal/mol

Physical Properties
Molecular Weight: 225.088 g/mol	logS: -1.52005	SlogP: 1.9789	Reactive groups: 0

Topological Properties
Globularity: 0.219081	Sterimol/B1: 2.55194	Sterimol/B2: 3.3169	Sterimol/B3: 3.46261
Sterimol/B4: 4.29538	Sterimol/L: 8.95355

Surface and Volume Properties
Accessible surface: 314.263	Positive charged surface: 113.806	Negative charged surface: 200.456	Volume: 137.125
Hydrophobic surface: 24.2633	Hydrophilic surface: 289.9997

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00024658
ALFAAESAR-ZINC04266074