MMsINC Database Search


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MMsINC code: MMs00584030

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C17H16F3NO2/c1-23-13-9-6-12(7-10-13)8-11-16(22)21-15-5-3-2-4-14(15)17(18,19)20/h2-7,9-10H,8,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9565 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -4.40519	SlogP: 4.59677	Reactive groups: 0

Topological Properties
Globularity: 0.0459841	Sterimol/B1: 2.38766	Sterimol/B2: 4.24191	Sterimol/B3: 4.68691
Sterimol/B4: 4.8743	Sterimol/L: 18.3343

Surface and Volume Properties
Accessible surface: 561.186	Positive charged surface: 305.605	Negative charged surface: 255.581	Volume: 288.625
Hydrophobic surface: 427.731	Hydrophilic surface: 133.455

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.