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MMsINC code: MMs03070759

Type: Ionized
Formula: C₁₇H₁₀BrF₃NO₂-

SMILES:

Brc1cc2c([nH]c(-c3cc(ccc3)C(F)(F)F)c2CC(=O)[O-])cc1

InChI:

InChI=1/C17H11BrF3NO2/c18-11-4-5-14-12(7-11)13(8-15(23)24)16(22-14)9-2-1-3-10(6-9)17(19,20)21/h1-7,22H,8H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9958 kcal/mol

Physical Properties
Molecular Weight: 397.17 g/mol	logS: -6.50822	SlogP: 4.22007	Reactive groups: 0

Topological Properties
Globularity: 0.108982	Sterimol/B1: 2.25752	Sterimol/B2: 3.96418	Sterimol/B3: 5.78526
Sterimol/B4: 5.80201	Sterimol/L: 15.9309

Surface and Volume Properties
Accessible surface: 554.582	Positive charged surface: 179.598	Negative charged surface: 369.841	Volume: 298
Hydrophobic surface: 353.334	Hydrophilic surface: 201.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03070758
PUBCHEM-ZINC03755219