MMsINC Database Search


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MMsINC code: MMs02866354

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O₄

SMILES:

FC(F)(F)C(Nc1nccc(c1)C)(NC(=O)c1ccccc1OC)C(OC)=O

InChI:

InChI=1/C18H18F3N3O4/c1-11-8-9-22-14(10-11)23-17(16(26)28-3,18(19,20)21)24-15(25)12-6-4-5-7-13(12)27-2/h4-10H,1-3H3,(H,22,23)(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.232 kcal/mol

Physical Properties
Molecular Weight: 397.353 g/mol	logS: -4.24635	SlogP: 3.09202	Reactive groups: 1

Topological Properties
Globularity: 0.218736	Sterimol/B1: 2.14067	Sterimol/B2: 2.76271	Sterimol/B3: 7.0589
Sterimol/B4: 7.80829	Sterimol/L: 14.4045

Surface and Volume Properties
Accessible surface: 607.627	Positive charged surface: 392.716	Negative charged surface: 214.911	Volume: 336.5
Hydrophobic surface: 467.517	Hydrophilic surface: 140.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.