MMsINC Database Search


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MMsINC code: MMs01346219

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)C(ONC(=C)c2ccccc2)C)ccc1

InChI:

InChI=1/C18H17F3N2O2/c1-12(14-7-4-3-5-8-14)23-25-13(2)17(24)22-16-10-6-9-15(11-16)18(19,20)21/h3-11,13,23H,1H2,2H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.226 kcal/mol

Physical Properties
Molecular Weight: 350.34 g/mol	logS: -5.14034	SlogP: 4.536	Reactive groups: 1

Topological Properties
Globularity: 0.0286448	Sterimol/B1: 2.20382	Sterimol/B2: 2.42648	Sterimol/B3: 4.38222
Sterimol/B4: 6.23841	Sterimol/L: 19.7002

Surface and Volume Properties
Accessible surface: 610.838	Positive charged surface: 283.385	Negative charged surface: 327.452	Volume: 311.625
Hydrophobic surface: 405.176	Hydrophilic surface: 205.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.