MMsINC Database Search


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MMsINC code: MMs01369259

Type: Neutral
Formula: C₁₉H₁₈F₃NO₃

SMILES:

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

InChI:

InChI=1/C19H18F3NO3/c1-13(15-7-3-2-4-8-15)23-17(24)12-26-18(25)11-14-6-5-9-16(10-14)19(20,21)22/h2-10,13H,11-12H2,1H3,(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9079 kcal/mol

Physical Properties
Molecular Weight: 365.351 g/mol	logS: -5.15231	SlogP: 4.07547	Reactive groups: 1

Topological Properties
Globularity: 0.057657	Sterimol/B1: 2.13132	Sterimol/B2: 4.07887	Sterimol/B3: 4.1589
Sterimol/B4: 6.60319	Sterimol/L: 19.2886

Surface and Volume Properties
Accessible surface: 644.921	Positive charged surface: 329.108	Negative charged surface: 315.813	Volume: 323.875
Hydrophobic surface: 445.27	Hydrophilic surface: 199.651

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.