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MMsINC code: MMs01198280

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0402 kcal/mol

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

Topological Properties
Globularity: 0.255725	Sterimol/B1: 2.81574	Sterimol/B2: 4.34892	Sterimol/B3: 6.31317
Sterimol/B4: 7.27638	Sterimol/L: 12.6707

Surface and Volume Properties
Accessible surface: 547.987	Positive charged surface: 277.967	Negative charged surface: 265.637	Volume: 302.5
Hydrophobic surface: 409.984	Hydrophilic surface: 138.003

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:

MMs01198279
COMGENEX-ZINC06736371