MMsINC Database Search


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MMsINC code: MMs03367049

Type: Neutral
Formula: C₁₆H₁₂F₃NO

SMILES:

FC(F)(F)C(O)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C16H12F3NO/c17-16(18,19)15(21)13-11-8-4-5-9-12(11)20-14(13)10-6-2-1-3-7-10/h1-9,15,20-21H/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7795 kcal/mol

Physical Properties
Molecular Weight: 291.272 g/mol	logS: -4.92397	SlogP: 4.946	Reactive groups: 0

Topological Properties
Globularity: 0.0882177	Sterimol/B1: 2.99559	Sterimol/B2: 3.83021	Sterimol/B3: 4.23796
Sterimol/B4: 5.85326	Sterimol/L: 13.8355

Surface and Volume Properties
Accessible surface: 474.139	Positive charged surface: 205.779	Negative charged surface: 264.075	Volume: 253.125
Hydrophobic surface: 333.019	Hydrophilic surface: 141.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.