MMsINC Database Search


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MMsINC code: MMs02504655

Type: Neutral
Formula: C₁₂H₁₁F₇N₂O₅

SMILES:

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

InChI:

InChI=1/C12H11F7N2O5/c13-10(11(14,15)16,12(17,18)19)4-2-21(9(25)20-8(4)24)7-1-5(23)6(3-22)26-7/h2,5-7,22-23H,1,3H2,(H,20,24,25)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4176 kcal/mol

Physical Properties
Molecular Weight: 396.215 g/mol	logS: -2.77522	SlogP: 1.9829	Reactive groups: 0

Topological Properties
Globularity: 0.096412	Sterimol/B1: 3.42884	Sterimol/B2: 4.27437	Sterimol/B3: 5.03134
Sterimol/B4: 5.12698	Sterimol/L: 12.9416

Surface and Volume Properties
Accessible surface: 508.026	Positive charged surface: 237.27	Negative charged surface: 270.755	Volume: 264.5
Hydrophobic surface: 131.22	Hydrophilic surface: 376.806

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.