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MMsINC code: MMs00545398

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCOc2ccccc2C)cc1

InChI:

InChI=1/C16H15F3N2O3/c1-11-4-2-3-5-15(11)24-9-8-20-13-7-6-12(16(17,18)19)10-14(13)21(22)23/h2-7,10,20H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.812 kcal/mol

Physical Properties
Molecular Weight: 340.301 g/mol	logS: -5.03331	SlogP: 4.72442	Reactive groups: 0

Topological Properties
Globularity: 0.0609353	Sterimol/B1: 2.18647	Sterimol/B2: 2.22234	Sterimol/B3: 5.71532
Sterimol/B4: 5.98931	Sterimol/L: 17.0426

Surface and Volume Properties
Accessible surface: 553.209	Positive charged surface: 255.672	Negative charged surface: 297.536	Volume: 287.375
Hydrophobic surface: 371.129	Hydrophilic surface: 182.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.