MMsINC Database Search


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MMsINC code: MMs01584336

Type: Neutral
Formula: C₁₉H₁₈F₃NO₆

SMILES:

FC(F)(F)c1cc(NC(=O)COC(=O)c2ccccc2O)c(OCCOC)cc1

InChI:

InChI=1/C19H18F3NO6/c1-27-8-9-28-16-7-6-12(19(20,21)22)10-14(16)23-17(25)11-29-18(26)13-4-2-3-5-15(13)24/h2-7,10,24H,8-9,11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.884 kcal/mol

Physical Properties
Molecular Weight: 413.348 g/mol	logS: -4.65066	SlogP: 3.5432	Reactive groups: 0

Topological Properties
Globularity: 0.0289264	Sterimol/B1: 1.969	Sterimol/B2: 2.33657	Sterimol/B3: 4.14671
Sterimol/B4: 11.5547	Sterimol/L: 17.9345

Surface and Volume Properties
Accessible surface: 687.784	Positive charged surface: 413.552	Negative charged surface: 274.232	Volume: 348.625
Hydrophobic surface: 459.121	Hydrophilic surface: 228.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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.