MMsINC Database Search


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MMsINC code: MMs00660739

Type: Neutral
Formula: C₁₈H₁₈F₃NO₂

SMILES:

FC(F)(F)COCc1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C18H18F3NO2/c19-18(20,21)13-24-12-15-6-9-16(10-7-15)22-17(23)11-8-14-4-2-1-3-5-14/h1-7,9-10H,8,11-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1806 kcal/mol

Physical Properties
Molecular Weight: 337.341 g/mol	logS: -4.49745	SlogP: 5.02307	Reactive groups: 0

Topological Properties
Globularity: 0.0309118	Sterimol/B1: 3.21776	Sterimol/B2: 3.67118	Sterimol/B3: 3.71596
Sterimol/B4: 3.93793	Sterimol/L: 21.1236

Surface and Volume Properties
Accessible surface: 617.556	Positive charged surface: 328.827	Negative charged surface: 288.73	Volume: 307.625
Hydrophobic surface: 449.709	Hydrophilic surface: 167.847

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.