MMsINC Database Search


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MMsINC code: MMs00021090

Type: Neutral
Formula: C₁₄H₉F₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C14H9F3O2/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2967 kcal/mol

Physical Properties
Molecular Weight: 266.218 g/mol	logS: -4.83721	SlogP: 4.3821	Reactive groups: 0

Topological Properties
Globularity: 0.0707666	Sterimol/B1: 2.43701	Sterimol/B2: 2.72189	Sterimol/B3: 3.33654
Sterimol/B4: 7.00496	Sterimol/L: 13.1155

Surface and Volume Properties
Accessible surface: 442.273	Positive charged surface: 192.224	Negative charged surface: 246.647	Volume: 220.875
Hydrophobic surface: 264.488	Hydrophilic surface: 177.785

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

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Ions/Tautomers related molecules

MMs00021091
ALFAAESAR-ZINC00439311