MMsINC Database Search


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MMsINC code: MMs01702722

Type: Neutral
Formula: C₂₀H₁₈F₃NO₄

SMILES:

FC(F)(F)c1cc(ccc1)C(OC(C(=O)N1CCOCC1)c1ccccc1)=O

InChI:

InChI=1/C20H18F3NO4/c21-20(22,23)16-8-4-7-15(13-16)19(26)28-17(14-5-2-1-3-6-14)18(25)24-9-11-27-12-10-24/h1-8,13,17H,9-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.318 kcal/mol

Physical Properties
Molecular Weight: 393.361 g/mol	logS: -4.94912	SlogP: 3.8693	Reactive groups: 0

Topological Properties
Globularity: 0.123799	Sterimol/B1: 2.48075	Sterimol/B2: 3.4266	Sterimol/B3: 4.91239
Sterimol/B4: 8.43573	Sterimol/L: 16.7242

Surface and Volume Properties
Accessible surface: 613.14	Positive charged surface: 334.361	Negative charged surface: 278.778	Volume: 339.25
Hydrophobic surface: 440.17	Hydrophilic surface: 172.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.