MMsINC Database Search


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MMsINC code: MMs02548785

Type: Tautomer
Formula: C₁₀H₇F₃O₃

SMILES:

FC(F)(F)C(=O)\C=C(\O)/c1ccc(O)cc1

InChI:

InChI=1/C10H7F3O3/c11-10(12,13)9(16)5-8(15)6-1-3-7(14)4-2-6/h1-5,14-15H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8152 kcal/mol

Physical Properties
Molecular Weight: 232.157 g/mol	logS: -2.59073	SlogP: 2.8424	Reactive groups: 1

Topological Properties
Globularity: 0.121687	Sterimol/B1: 2.20673	Sterimol/B2: 3.5956	Sterimol/B3: 4.33741
Sterimol/B4: 4.89974	Sterimol/L: 11.9093

Surface and Volume Properties
Accessible surface: 390.891	Positive charged surface: 166.915	Negative charged surface: 223.976	Volume: 180
Hydrophobic surface: 168.287	Hydrophilic surface: 222.604

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs02548781
OAKWOOD-ZINC04243610