MMsINC Database Search


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MMsINC code: MMs00564559

Type: Neutral
Formula: C₁₉H₂₀F₃NO₆

SMILES:

FC(F)(F)C(Nc1ccccc1OC)(C(OC)=O)c1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C19H20F3NO6/c1-26-13-8-6-5-7-12(13)23-18(17(25)29-4,19(20,21)22)11-9-14(27-2)16(24)15(10-11)28-3/h5-10,23-24H,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.24 kcal/mol

Physical Properties
Molecular Weight: 415.364 g/mol	logS: -4.22959	SlogP: 4.1921	Reactive groups: 1

Topological Properties
Globularity: 0.286641	Sterimol/B1: 4.32748	Sterimol/B2: 5.70466	Sterimol/B3: 6.07734
Sterimol/B4: 6.52453	Sterimol/L: 14.5816

Surface and Volume Properties
Accessible surface: 601.512	Positive charged surface: 432.582	Negative charged surface: 168.93	Volume: 347
Hydrophobic surface: 426.526	Hydrophilic surface: 174.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.