MMsINC Database Search


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MMsINC code: MMs03070492

Type: Ionized
Formula: C₁₇H₁₁F₃NO₂-

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(cccc2)c1CC(=O)[O-]

InChI:

InChI=1/C17H12F3NO2/c18-17(19,20)13-7-3-1-6-11(13)16-12(9-15(22)23)10-5-2-4-8-14(10)21-16/h1-8,21H,9H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7631 kcal/mol

Physical Properties
Molecular Weight: 318.274 g/mol	logS: -5.41783	SlogP: 3.45757	Reactive groups: 0

Topological Properties
Globularity: 0.102586	Sterimol/B1: 3.18372	Sterimol/B2: 3.5931	Sterimol/B3: 4.30955
Sterimol/B4: 5.81237	Sterimol/L: 13.9445

Surface and Volume Properties
Accessible surface: 490.064	Positive charged surface: 202.367	Negative charged surface: 283.51	Volume: 272.125
Hydrophobic surface: 322.354	Hydrophilic surface: 167.71

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:

MMs03070491
PUBCHEM-ZINC03752852