MMsINC Database Search


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MMsINC code: MMs01448939

Type: Neutral
Formula: C₁₈H₂₀F₃N₃O₅

SMILES:

FC(F)(F)c1ccc(NC(=O)COC(=O)CN2C(=O)C(NC2=O)(CC)CC)cc1

InChI:

InChI=1/C18H20F3N3O5/c1-3-17(4-2)15(27)24(16(28)23-17)9-14(26)29-10-13(25)22-12-7-5-11(6-8-12)18(19,20)21/h5-8H,3-4,9-10H2,1-2H3,(H,22,25)(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8955 kcal/mol

Physical Properties
Molecular Weight: 415.368 g/mol	logS: -4.5536	SlogP: 2.6092	Reactive groups: 1

Topological Properties
Globularity: 0.0277926	Sterimol/B1: 2.12873	Sterimol/B2: 3.78745	Sterimol/B3: 4.18333
Sterimol/B4: 7.03475	Sterimol/L: 20.2054

Surface and Volume Properties
Accessible surface: 655.503	Positive charged surface: 351.449	Negative charged surface: 304.054	Volume: 347.625
Hydrophobic surface: 355.144	Hydrophilic surface: 300.359

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.