MMsINC Database Search


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MMsINC code: MMs00622408

Type: Neutral
Formula: C₁₈H₁₂F₃NO₂

SMILES:

FC(F)(F)Oc1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.727 kcal/mol

Physical Properties
Molecular Weight: 331.293 g/mol	logS: -6.42208	SlogP: 5.4106	Reactive groups: 0

Topological Properties
Globularity: 0.0156931	Sterimol/B1: 2.66209	Sterimol/B2: 2.85703	Sterimol/B3: 4.25414
Sterimol/B4: 4.67535	Sterimol/L: 17.1704

Surface and Volume Properties
Accessible surface: 542.417	Positive charged surface: 227.596	Negative charged surface: 304.006	Volume: 282.875
Hydrophobic surface: 388.264	Hydrophilic surface: 154.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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.