MMsINC Database Search


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MMsINC code: MMs01368792

Type: Neutral
Formula: C₁₈H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C18H16F3NO3/c1-12(13-6-3-2-4-7-13)22-16(23)11-25-17(24)14-8-5-9-15(10-14)18(19,20)21/h2-10,12H,11H2,1H3,(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.56 kcal/mol

Physical Properties
Molecular Weight: 351.324 g/mol	logS: -5.09084	SlogP: 4.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0337081	Sterimol/B1: 2.2176	Sterimol/B2: 2.86597	Sterimol/B3: 5.23886
Sterimol/B4: 5.71463	Sterimol/L: 19.4384

Surface and Volume Properties
Accessible surface: 606.757	Positive charged surface: 290.068	Negative charged surface: 316.689	Volume: 309
Hydrophobic surface: 405.417	Hydrophilic surface: 201.34

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.