MMsINC Database Search


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MMsINC code: MMs01586329

Type: Neutral
Formula: C₁₉H₁₈F₃NO₆

SMILES:

FC(F)(F)c1cc(NC(=O)COC(=O)c2ccc(O)cc2O)c(OCCC)cc1

InChI:

InChI=1/C19H18F3NO6/c1-2-7-28-16-6-3-11(19(20,21)22)8-14(16)23-17(26)10-29-18(27)13-5-4-12(24)9-15(13)25/h3-6,8-9,24-25H,2,7,10H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.857 kcal/mol

Physical Properties
Molecular Weight: 413.348 g/mol	logS: -4.67505	SlogP: 4.0124	Reactive groups: 0

Topological Properties
Globularity: 0.0229011	Sterimol/B1: 2.51995	Sterimol/B2: 2.56536	Sterimol/B3: 3.68392
Sterimol/B4: 9.85265	Sterimol/L: 19.4321

Surface and Volume Properties
Accessible surface: 680.597	Positive charged surface: 383.796	Negative charged surface: 296.801	Volume: 346.375
Hydrophobic surface: 385.462	Hydrophilic surface: 295.135

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

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.