MMsINC Database Search


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MMsINC code: MMs01580355

Type: Neutral
Formula: C₁₉H₁₈F₃NO₅

SMILES:

FC(F)(F)c1cc(NC(=O)COC(=O)c2ccc(O)cc2)c(OCCC)cc1

InChI:

InChI=1/C19H18F3NO5/c1-2-9-27-16-8-5-13(19(20,21)22)10-15(16)23-17(25)11-28-18(26)12-3-6-14(24)7-4-12/h3-8,10,24H,2,9,11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.489 kcal/mol

Physical Properties
Molecular Weight: 397.349 g/mol	logS: -5.037	SlogP: 4.3068	Reactive groups: 0

Topological Properties
Globularity: 0.017641	Sterimol/B1: 2.45257	Sterimol/B2: 2.56194	Sterimol/B3: 3.61294
Sterimol/B4: 9.76763	Sterimol/L: 19.5226

Surface and Volume Properties
Accessible surface: 671.838	Positive charged surface: 367.552	Negative charged surface: 304.286	Volume: 341
Hydrophobic surface: 413.953	Hydrophilic surface: 257.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.