MMsINC Database Search


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MMsINC code: MMs00052814

Type: Neutral
Formula: C₁₄H₉F₃O₃

SMILES:

FC(F)(F)c1ccccc1-c1cc(C(O)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0796 kcal/mol

Physical Properties
Molecular Weight: 282.217 g/mol	logS: -4.47526	SlogP: 4.0877	Reactive groups: 0

Topological Properties
Globularity: 0.114431	Sterimol/B1: 2.13212	Sterimol/B2: 2.57472	Sterimol/B3: 4.36785
Sterimol/B4: 5.98979	Sterimol/L: 12.8906

Surface and Volume Properties
Accessible surface: 448.143	Positive charged surface: 213.018	Negative charged surface: 231.976	Volume: 227.5
Hydrophobic surface: 232.476	Hydrophilic surface: 215.667

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

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Ions/Tautomers related molecules

MMs00052815
APOLLO-ZINC02525749