MMsINC Database Search


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MMsINC code: MMs01378945

Type: Neutral
Formula: C₁₈H₁₆F₃NO

SMILES:

FC(F)(F)c1ccccc1C(=O)NC1CCCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2805 kcal/mol

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

Topological Properties
Globularity: 0.126884	Sterimol/B1: 2.40065	Sterimol/B2: 2.88049	Sterimol/B3: 5.31419
Sterimol/B4: 6.99714	Sterimol/L: 14.0461

Surface and Volume Properties
Accessible surface: 515.973	Positive charged surface: 262.843	Negative charged surface: 253.13	Volume: 284.875
Hydrophobic surface: 413.805	Hydrophilic surface: 102.168

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.