MMsINC Database Search


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MMsINC code: MMs01611171

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O₄

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CNC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C19H17F3N2O4/c1-2-15(25)11-3-5-12(6-4-11)28-10-17(27)23-9-16(26)24-14-8-7-13(20)18(21)19(14)22/h3-8H,2,9-10H2,1H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.325 kcal/mol

Physical Properties
Molecular Weight: 394.349 g/mol	logS: -5.00324	SlogP: 2.8303	Reactive groups: 0

Topological Properties
Globularity: 0.00852153	Sterimol/B1: 2.64911	Sterimol/B2: 2.86111	Sterimol/B3: 2.88507
Sterimol/B4: 6.64578	Sterimol/L: 22.0538

Surface and Volume Properties
Accessible surface: 656.799	Positive charged surface: 368.77	Negative charged surface: 288.029	Volume: 336.125
Hydrophobic surface: 496.949	Hydrophilic surface: 159.85

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.