MMsINC Database Search


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MMsINC code: MMs02209174

Type: Neutral
Formula: C₁₇H₂₃F₃N₂O₄

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(N(CC)C(=O)NCCCC)cc1

InChI:

InChI=1/C17H23F3N2O4/c1-4-6-11-21-15(24)22(5-2)13-9-7-12(8-10-13)16(25,14(23)26-3)17(18,19)20/h7-10,25H,4-6,11H2,1-3H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9188 kcal/mol

Physical Properties
Molecular Weight: 376.375 g/mol	logS: -3.95579	SlogP: 3.6769	Reactive groups: 1

Topological Properties
Globularity: 0.0622436	Sterimol/B1: 3.51712	Sterimol/B2: 3.86703	Sterimol/B3: 4.57055
Sterimol/B4: 5.91688	Sterimol/L: 19.999

Surface and Volume Properties
Accessible surface: 639.659	Positive charged surface: 411.199	Negative charged surface: 228.46	Volume: 336.375
Hydrophobic surface: 422.819	Hydrophilic surface: 216.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.