MMsINC Database Search


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MMsINC code: MMs02313963

Type: Ionized
Formula: C₁₄H₈F₃O₃-

SMILES:

FC(F)(F)c1cc(Oc2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C14H9F3O3/c15-14(16,17)9-4-3-5-10(8-9)20-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5079 kcal/mol

Physical Properties
Molecular Weight: 281.209 g/mol	logS: -4.45399	SlogP: 3.1727	Reactive groups: 0

Topological Properties
Globularity: 0.129918	Sterimol/B1: 3.37624	Sterimol/B2: 3.92984	Sterimol/B3: 3.99993
Sterimol/B4: 5.78182	Sterimol/L: 13.4202

Surface and Volume Properties
Accessible surface: 460.425	Positive charged surface: 171.252	Negative charged surface: 289.172	Volume: 230.625
Hydrophobic surface: 280.756	Hydrophilic surface: 179.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02313962
NCID-ZINC01679385