MMsINC Database Search


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MMsINC code: MMs00266489

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCC

InChI:

InChI=1/C21H19F3N2O3/c1-2-3-12-26-16-11-7-4-8-13(16)18(27)17(20(26)29)19(28)25-15-10-6-5-9-14(15)21(22,23)24/h4-11,27H,2-3,12H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2144 kcal/mol

Physical Properties
Molecular Weight: 404.388 g/mol	logS: -5.89005	SlogP: 5.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0306195	Sterimol/B1: 2.16588	Sterimol/B2: 2.57624	Sterimol/B3: 4.02428
Sterimol/B4: 9.27818	Sterimol/L: 17.1219

Surface and Volume Properties
Accessible surface: 618.619	Positive charged surface: 324.76	Negative charged surface: 293.859	Volume: 353
Hydrophobic surface: 440.222	Hydrophilic surface: 178.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.