MMsINC Database Search


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MMsINC code: MMs01365165

Type: Neutral
Formula: C₂₃H₁₈F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.374 kcal/mol

Physical Properties
Molecular Weight: 413.395 g/mol	logS: -6.53153	SlogP: 5.175	Reactive groups: 0

Topological Properties
Globularity: 0.0741374	Sterimol/B1: 2.44907	Sterimol/B2: 3.38308	Sterimol/B3: 5.20345
Sterimol/B4: 8.37047	Sterimol/L: 19.3564

Surface and Volume Properties
Accessible surface: 688.376	Positive charged surface: 317.936	Negative charged surface: 370.44	Volume: 366.125
Hydrophobic surface: 508.696	Hydrophilic surface: 179.68

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.