MMsINC Database Search


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MMsINC code: MMs00241371

Type: Neutral
Formula: C₁₇H₂₀F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)C(OC(=O)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H20F3NO3/c1-11(22)24-15(16(23)21-14-5-3-2-4-6-14)12-7-9-13(10-8-12)17(18,19)20/h7-10,14-15H,2-6H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.539 kcal/mol

Physical Properties
Molecular Weight: 343.345 g/mol	logS: -4.47423	SlogP: 4.1655	Reactive groups: 0

Topological Properties
Globularity: 0.128408	Sterimol/B1: 2.32892	Sterimol/B2: 3.35034	Sterimol/B3: 4.22058
Sterimol/B4: 10.1744	Sterimol/L: 13.817

Surface and Volume Properties
Accessible surface: 577.741	Positive charged surface: 323.239	Negative charged surface: 254.502	Volume: 306.375
Hydrophobic surface: 405.521	Hydrophilic surface: 172.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.