MMsINC Database Search


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MMsINC code: MMs01350904

Type: Neutral
Formula: C₂₃H₁₈F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)-c1ccccc1C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C23H18F3NO3/c24-23(25,26)18-12-10-17(11-13-18)19-8-4-5-9-20(19)22(29)30-15-21(28)27-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.956 kcal/mol

Physical Properties
Molecular Weight: 413.395 g/mol	logS: -7.19001	SlogP: 5.4235	Reactive groups: 0

Topological Properties
Globularity: 0.0421553	Sterimol/B1: 3.59767	Sterimol/B2: 3.74322	Sterimol/B3: 4.94142
Sterimol/B4: 8.19028	Sterimol/L: 17.6453

Surface and Volume Properties
Accessible surface: 692.843	Positive charged surface: 351.014	Negative charged surface: 339.531	Volume: 367.125
Hydrophobic surface: 515.782	Hydrophilic surface: 177.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.