MMsINC Database Search


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MMsINC code: MMs03367047

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3939 kcal/mol

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

Topological Properties
Globularity: 0.0649875	Sterimol/B1: 3.12142	Sterimol/B2: 3.54108	Sterimol/B3: 4.1408
Sterimol/B4: 6.06524	Sterimol/L: 13.8356

Surface and Volume Properties
Accessible surface: 471.953	Positive charged surface: 201.167	Negative charged surface: 266.508	Volume: 251.375
Hydrophobic surface: 332.218	Hydrophilic surface: 139.735

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.