MMsINC Database Search


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MMsINC code: MMs00056126

Type: Neutral
Formula: C₁₀H₁₁F₃N₂O₅

SMILES:

FC(F)(F)C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.301 kcal/mol

Physical Properties
Molecular Weight: 296.201 g/mol	logS: -1.36854	SlogP: -0.1275	Reactive groups: 0

Topological Properties
Globularity: 0.142991	Sterimol/B1: 2.96028	Sterimol/B2: 3.51453	Sterimol/B3: 3.92649
Sterimol/B4: 4.13371	Sterimol/L: 13.0355

Surface and Volume Properties
Accessible surface: 446.981	Positive charged surface: 241.098	Negative charged surface: 205.884	Volume: 217.25
Hydrophobic surface: 143.175	Hydrophilic surface: 303.806

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.