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MMsINC code: MMs01198278

Type: Ionized
Formula: C₁₉H₁₆F₂NO₂-

SMILES:

Fc1cc(F)ccc1C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H17F2NO2/c1-2-11-4-3-5-14-16(10-22-19(11)14)15(9-18(23)24)13-7-6-12(20)8-17(13)21/h3-8,10,15,22H,2,9H2,1H3,(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1088 kcal/mol

Physical Properties
Molecular Weight: 328.338 g/mol	logS: -4.75613	SlogP: 3.28037	Reactive groups: 0

Topological Properties
Globularity: 0.200393	Sterimol/B1: 3.29288	Sterimol/B2: 3.92847	Sterimol/B3: 5.42407
Sterimol/B4: 5.80652	Sterimol/L: 13.952

Surface and Volume Properties
Accessible surface: 540.664	Positive charged surface: 280.214	Negative charged surface: 256.821	Volume: 302.375
Hydrophobic surface: 402.515	Hydrophilic surface: 138.149

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

search links for this molecule:

Parent related molecule:

MMs01198277
COMGENEX-ZINC06736368