MMsINC Database Search


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MMsINC code: MMs02456305

Type: Neutral
Formula: C₈H₁₂F₃NO₆

SMILES:

FC(F)(F)C(=O)NCC1OC(O)C(O)C(O)C1O

InChI:

InChI=1/C8H12F3NO6/c9-8(10,11)7(17)12-1-2-3(13)4(14)5(15)6(16)18-2/h2-6,13-16H,1H2,(H,12,17)/t2-,3+,4+,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1624 kcal/mol

Physical Properties
Molecular Weight: 275.179 g/mol	logS: -0.20815	SlogP: -2.1153	Reactive groups: 0

Topological Properties
Globularity: 0.0989612	Sterimol/B1: 2.74351	Sterimol/B2: 3.072	Sterimol/B3: 3.41635
Sterimol/B4: 5.69504	Sterimol/L: 13.2337

Surface and Volume Properties
Accessible surface: 437.586	Positive charged surface: 248.803	Negative charged surface: 188.782	Volume: 198.25
Hydrophobic surface: 107.065	Hydrophilic surface: 330.521

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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: no related molecules available.