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MMsINC code: MMs02123327

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O₃

SMILES:

FC(F)(F)COc1ccc(cc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C15H19F3N2O3/c16-15(17,18)11-23-13-3-1-12(2-4-13)14(21)19-5-6-20-7-9-22-10-8-20/h1-4H,5-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.53 kcal/mol

Physical Properties
Molecular Weight: 332.322 g/mol	logS: -2.85375	SlogP: 2.1096	Reactive groups: 0

Topological Properties
Globularity: 0.0223769	Sterimol/B1: 2.49933	Sterimol/B2: 2.5784	Sterimol/B3: 3.63899
Sterimol/B4: 6.13856	Sterimol/L: 18.4456

Surface and Volume Properties
Accessible surface: 574.133	Positive charged surface: 355.893	Negative charged surface: 218.239	Volume: 287.375
Hydrophobic surface: 399.737	Hydrophilic surface: 174.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02123328
KEYORGANICS-ZINC04105589