MMsINC Database Search


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MMsINC code: MMs03021484

Type: Ionized
Formula: C₁₅H₁₁F₃NO₂-

SMILES:

FC(F)(F)c1cc(N(C)c2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C15H12F3NO2/c1-19(13-8-3-2-7-12(13)14(20)21)11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6916 kcal/mol

Physical Properties
Molecular Weight: 294.252 g/mol	logS: -4.42255	SlogP: 3.1483	Reactive groups: 0

Topological Properties
Globularity: 0.150719	Sterimol/B1: 2.1967	Sterimol/B2: 3.03796	Sterimol/B3: 5.50697
Sterimol/B4: 6.58932	Sterimol/L: 13.8425

Surface and Volume Properties
Accessible surface: 479.443	Positive charged surface: 207.091	Negative charged surface: 272.352	Volume: 253
Hydrophobic surface: 306.566	Hydrophilic surface: 172.877

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03021483
PUBCHEM-ZINC03609633