MMsINC Database Search


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MMsINC code: MMs01378949

Type: Neutral
Formula: C₁₈H₁₆F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C18H16F3NO/c19-18(20,21)14-10-8-13(9-11-14)17(23)22-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16H,3,5,7H2,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8474 kcal/mol

Physical Properties
Molecular Weight: 319.326 g/mol	logS: -5.25632	SlogP: 4.91977	Reactive groups: 0

Topological Properties
Globularity: 0.0761466	Sterimol/B1: 2.44917	Sterimol/B2: 2.72972	Sterimol/B3: 4.43031
Sterimol/B4: 7.20551	Sterimol/L: 15.4272

Surface and Volume Properties
Accessible surface: 529.25	Positive charged surface: 254.595	Negative charged surface: 274.655	Volume: 283.25
Hydrophobic surface: 396.642	Hydrophilic surface: 132.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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.