MMsINC Database Search


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MMsINC code: MMs01254700

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H15F3N2O2/c1-11-2-4-12(5-3-11)8-20-14(22)10-21-9-13(16(17,18)19)6-7-15(21)23/h2-7,9H,8,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6821 kcal/mol

Physical Properties
Molecular Weight: 324.302 g/mol	logS: -4.09132	SlogP: 3.14212	Reactive groups: 0

Topological Properties
Globularity: 0.0338707	Sterimol/B1: 2.60574	Sterimol/B2: 3.85163	Sterimol/B3: 4.13061
Sterimol/B4: 4.74606	Sterimol/L: 17.3339

Surface and Volume Properties
Accessible surface: 565.071	Positive charged surface: 276.31	Negative charged surface: 288.761	Volume: 281.625
Hydrophobic surface: 369.157	Hydrophilic surface: 195.914

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.