MMsINC Database Search


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MMsINC code: MMs01781005

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O₄

SMILES:

FC(F)(F)C(O)(C(OCC)=O)c1ccc(NC(=O)NCCCC)cc1

InChI:

InChI=1/C16H21F3N2O4/c1-3-5-10-20-14(23)21-12-8-6-11(7-9-12)15(24,16(17,18)19)13(22)25-4-2/h6-9,24H,3-5,10H2,1-2H3,(H2,20,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3778 kcal/mol

Physical Properties
Molecular Weight: 362.348 g/mol	logS: -4.06178	SlogP: 3.6526	Reactive groups: 1

Topological Properties
Globularity: 0.0372635	Sterimol/B1: 3.08953	Sterimol/B2: 3.39585	Sterimol/B3: 4.36214
Sterimol/B4: 4.41314	Sterimol/L: 21.3805

Surface and Volume Properties
Accessible surface: 629.267	Positive charged surface: 392.259	Negative charged surface: 237.008	Volume: 316.125
Hydrophobic surface: 378.025	Hydrophilic surface: 251.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.