MMsINC Database Search


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MMsINC code: MMs01524618

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4025 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -4.46731	SlogP: 4.15077	Reactive groups: 0

Topological Properties
Globularity: 0.0319512	Sterimol/B1: 2.62706	Sterimol/B2: 3.26009	Sterimol/B3: 3.85773
Sterimol/B4: 5.12166	Sterimol/L: 18.6128

Surface and Volume Properties
Accessible surface: 578.701	Positive charged surface: 320.166	Negative charged surface: 258.535	Volume: 287.5
Hydrophobic surface: 416.785	Hydrophilic surface: 161.916

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.