MMsINC Database Search


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MMsINC code: MMs02218194

Type: Neutral
Formula: C₁₈H₁₂F₃NO₂

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc3c(cc2O)cccc3)ccc1

InChI:

InChI=1/C18H12F3NO2/c19-18(20,21)13-6-3-7-14(10-13)22-17(24)15-8-11-4-1-2-5-12(11)9-16(15)23/h1-10,23H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.11 kcal/mol

Physical Properties
Molecular Weight: 331.293 g/mol	logS: -5.92735	SlogP: 5.128	Reactive groups: 0

Topological Properties
Globularity: 0.0176132	Sterimol/B1: 2.40441	Sterimol/B2: 2.453	Sterimol/B3: 3.71249
Sterimol/B4: 7.05028	Sterimol/L: 16.7976

Surface and Volume Properties
Accessible surface: 543.004	Positive charged surface: 235.715	Negative charged surface: 296.217	Volume: 280
Hydrophobic surface: 367.703	Hydrophilic surface: 175.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.