MMsINC Database Search


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MMsINC code: MMs01631678

Type: Neutral
Formula: C₁₈H₁₈F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H18F3NO/c1-13(7-8-14-5-3-2-4-6-14)22-17(23)15-9-11-16(12-10-15)18(19,20)21/h2-6,9-13H,7-8H2,1H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8561 kcal/mol

Physical Properties
Molecular Weight: 321.342 g/mol	logS: -4.94591	SlogP: 4.76797	Reactive groups: 0

Topological Properties
Globularity: 0.0572686	Sterimol/B1: 2.1357	Sterimol/B2: 2.47766	Sterimol/B3: 4.38081
Sterimol/B4: 8.05687	Sterimol/L: 17.0393

Surface and Volume Properties
Accessible surface: 572.295	Positive charged surface: 275.072	Negative charged surface: 297.223	Volume: 299.375
Hydrophobic surface: 415.986	Hydrophilic surface: 156.309

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.