MMsINC Database Search


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MMsINC code: MMs00019618

Type: Ionized
Formula: C₉H₆F₃O₃-

SMILES:

FC(F)(F)Oc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5091 kcal/mol

Physical Properties
Molecular Weight: 219.138 g/mol	logS: -2.86553	SlogP: 1.29747	Reactive groups: 0

Topological Properties
Globularity: 0.061728	Sterimol/B1: 2.48979	Sterimol/B2: 2.74168	Sterimol/B3: 3.36996
Sterimol/B4: 4.87978	Sterimol/L: 12.2892

Surface and Volume Properties
Accessible surface: 369.234	Positive charged surface: 133.556	Negative charged surface: 235.678	Volume: 165.375
Hydrophobic surface: 167.117	Hydrophilic surface: 202.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00019617
ALFAAESAR-ZINC00105292