MMsINC Database Search


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MMsINC code: MMs00271874

Type: Ionized
Formula: C₁₂H₁₁F₃NO₄-

SMILES:

FC(F)(F)C(=O)NC(CC(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C12H12F3NO4/c1-20-8-4-2-7(3-5-8)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6329 kcal/mol

Physical Properties
Molecular Weight: 290.217 g/mol	logS: -2.80259	SlogP: 1.0702	Reactive groups: 0

Topological Properties
Globularity: 0.12412	Sterimol/B1: 2.53068	Sterimol/B2: 3.78657	Sterimol/B3: 4.16788
Sterimol/B4: 6.29371	Sterimol/L: 14.1297

Surface and Volume Properties
Accessible surface: 480.292	Positive charged surface: 218.423	Negative charged surface: 261.87	Volume: 232.875
Hydrophobic surface: 234.984	Hydrophilic surface: 245.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00271873
ASINEX-ZINC02462095