MMsINC Database Search


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MMsINC code: MMs01974509

Type: Ionized
Formula: C₉H₇F₃NO₂-

SMILES:

FC(F)(F)c1cc(NCC(=O)[O-])ccc1

InChI:

InChI=1/C9H8F3NO2/c10-9(11,12)6-2-1-3-7(4-6)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4147 kcal/mol

Physical Properties
Molecular Weight: 218.154 g/mol	logS: -2.49418	SlogP: 1.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0239256	Sterimol/B1: 2.56198	Sterimol/B2: 2.58075	Sterimol/B3: 2.58323
Sterimol/B4: 5.9755	Sterimol/L: 12.5649

Surface and Volume Properties
Accessible surface: 379.847	Positive charged surface: 147.152	Negative charged surface: 232.695	Volume: 173
Hydrophobic surface: 172.092	Hydrophilic surface: 207.755

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:

MMs01974508
IFLAB-ZINC00126639