MMsINC Database Search


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MMsINC code: MMs01636758

Type: Neutral
Formula: C₁₆H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)\C=C\C(=O)N(CC(=O)NCCC)C

InChI:

InChI=1/C16H19F3N2O2/c1-3-9-20-14(22)11-21(2)15(23)8-7-12-5-4-6-13(10-12)16(17,18)19/h4-8,10H,3,9,11H2,1-2H3,(H,20,22)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.428 kcal/mol

Physical Properties
Molecular Weight: 328.334 g/mol	logS: -3.68894	SlogP: 3.0147	Reactive groups: 0

Topological Properties
Globularity: 0.0388222	Sterimol/B1: 2.40688	Sterimol/B2: 3.16523	Sterimol/B3: 4.6235
Sterimol/B4: 6.33187	Sterimol/L: 19.6706

Surface and Volume Properties
Accessible surface: 594.231	Positive charged surface: 332.577	Negative charged surface: 261.655	Volume: 297.625
Hydrophobic surface: 388.007	Hydrophilic surface: 206.224

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.