MMsINC Database Search


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MMsINC code: MMs01765870

Type: Neutral
Formula: C₁₈H₂₁F₃NO₅+

SMILES:

FC(F)(F)C(=O)CC(=O)CC1[N+](CCc2c1c(OC)c1OCOc1c2)(C)C

InChI:

InChI=1/C18H21F3NO5/c1-22(2)5-4-10-6-13-16(27-9-26-13)17(25-3)15(10)12(22)7-11(23)8-14(24)18(19,20)21/h6,12H,4-5,7-9H2,1-3H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.642 kcal/mol

Physical Properties
Molecular Weight: 388.362 g/mol	logS: -2.82483	SlogP: 3.09357	Reactive groups: 1

Topological Properties
Globularity: 0.404555	Sterimol/B1: 2.98168	Sterimol/B2: 3.76293	Sterimol/B3: 6.36401
Sterimol/B4: 7.69824	Sterimol/L: 12.7219

Surface and Volume Properties
Accessible surface: 555.42	Positive charged surface: 368.85	Negative charged surface: 186.57	Volume: 322.75
Hydrophobic surface: 331.187	Hydrophilic surface: 224.233

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

MMs01765871
IBS-ZINC01280066