MMsINC Database Search


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MMsINC code: MMs00271868

Type: Ionized
Formula: C₁₁H₉F₃NO₃-

SMILES:

FC(F)(F)C(=O)NC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H10F3NO3/c12-11(13,14)10(18)15-8(6-9(16)17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9643 kcal/mol

Physical Properties
Molecular Weight: 260.191 g/mol	logS: -2.75221	SlogP: 1.0616	Reactive groups: 0

Topological Properties
Globularity: 0.203526	Sterimol/B1: 2.70799	Sterimol/B2: 3.32206	Sterimol/B3: 3.78077
Sterimol/B4: 6.88643	Sterimol/L: 12.0498

Surface and Volume Properties
Accessible surface: 436.889	Positive charged surface: 161.254	Negative charged surface: 275.636	Volume: 208.875
Hydrophobic surface: 198.748	Hydrophilic surface: 238.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00271867
ASINEX-ZINC02462051