MMsINC Database Search


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MMsINC code: MMs02118639

Type: Neutral
Formula: C₁₈H₁₁F₃N₂O₄

SMILES:

FC(F)(F)c1cc(Oc2ccccc2C=C2C(=O)NC(=O)NC2=O)ccc1

InChI:

InChI=1/C18H11F3N2O4/c19-18(20,21)11-5-3-6-12(9-11)27-14-7-2-1-4-10(14)8-13-15(24)22-17(26)23-16(13)25/h1-9H,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4705 kcal/mol

Physical Properties
Molecular Weight: 376.29 g/mol	logS: -5.65036	SlogP: 3.5586	Reactive groups: 0

Topological Properties
Globularity: 0.0955332	Sterimol/B1: 2.43772	Sterimol/B2: 2.6316	Sterimol/B3: 5.56396
Sterimol/B4: 7.59876	Sterimol/L: 16.858

Surface and Volume Properties
Accessible surface: 567.816	Positive charged surface: 259.559	Negative charged surface: 308.257	Volume: 300.25
Hydrophobic surface: 280.188	Hydrophilic surface: 287.628

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.