MMsINC Database Search


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MMsINC code: MMs00266494

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₃

SMILES:

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

InChI:

InChI=1/C20H17F3N2O3/c1-2-11-25-15-10-6-3-7-12(15)17(26)16(19(25)28)18(27)24-14-9-5-4-8-13(14)20(21,22)23/h3-10,26H,2,11H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1622 kcal/mol

Physical Properties
Molecular Weight: 390.361 g/mol	logS: -5.37483	SlogP: 4.6813	Reactive groups: 0

Topological Properties
Globularity: 0.0265065	Sterimol/B1: 2.27983	Sterimol/B2: 2.58068	Sterimol/B3: 3.40049
Sterimol/B4: 8.95241	Sterimol/L: 16.2379

Surface and Volume Properties
Accessible surface: 588.661	Positive charged surface: 297.84	Negative charged surface: 290.821	Volume: 333.875
Hydrophobic surface: 411.905	Hydrophilic surface: 176.756

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.