MMsINC Database Search


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MMsINC code: MMs02207249

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2089 kcal/mol

Physical Properties
Molecular Weight: 362.348 g/mol	logS: -3.62858	SlogP: 3.2868	Reactive groups: 1

Topological Properties
Globularity: 0.0394402	Sterimol/B1: 3.58184	Sterimol/B2: 3.77177	Sterimol/B3: 4.32762
Sterimol/B4: 4.41762	Sterimol/L: 20.394

Surface and Volume Properties
Accessible surface: 610.263	Positive charged surface: 406.142	Negative charged surface: 204.121	Volume: 318.25
Hydrophobic surface: 412.774	Hydrophilic surface: 197.489

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.