MMsINC Database Search


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MMsINC code: MMs02439111

Type: Neutral
Formula: C₈H₁₂F₃NO₆

SMILES:

FC(F)(F)C(=O)NC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C8H12F3NO6/c9-8(10,11)7(17)12-3-5(15)4(14)2(1-13)18-6(3)16/h2-6,13-16H,1H2,(H,12,17)/t2-,3-,4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2276 kcal/mol

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

Topological Properties
Globularity: 0.11244	Sterimol/B1: 2.93957	Sterimol/B2: 3.00598	Sterimol/B3: 3.71766
Sterimol/B4: 4.43729	Sterimol/L: 13.1329

Surface and Volume Properties
Accessible surface: 424.631	Positive charged surface: 237.8	Negative charged surface: 186.831	Volume: 198.875
Hydrophobic surface: 103.428	Hydrophilic surface: 321.203

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.