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MMsINC code: MMs01198243

Type: Ionized
Formula: C₂₀H₁₇F₃NO₂-

SMILES:

FC(F)(F)c1ccccc1C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C20H18F3NO2/c1-2-12-6-5-8-14-16(11-24-19(12)14)15(10-18(25)26)13-7-3-4-9-17(13)20(21,22)23/h3-9,11,15,24H,2,10H2,1H3,(H,25,26)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7059 kcal/mol

Physical Properties
Molecular Weight: 360.355 g/mol	logS: -5.22272	SlogP: 4.33247	Reactive groups: 0

Topological Properties
Globularity: 0.23283	Sterimol/B1: 2.63738	Sterimol/B2: 4.88385	Sterimol/B3: 5.209
Sterimol/B4: 6.29561	Sterimol/L: 14.1146

Surface and Volume Properties
Accessible surface: 561.621	Positive charged surface: 276.16	Negative charged surface: 283.678	Volume: 323.5
Hydrophobic surface: 355.69	Hydrophilic surface: 205.931

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:

MMs01198242
COMGENEX-ZINC06736317