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MMsINC code: MMs03481148

Type: Neutral
Formula: C₁₂H₇F₃O₄

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1oc(cc1)C(O)=O

InChI:

InChI=1/C12H7F3O4/c13-12(14,15)19-8-3-1-7(2-4-8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5919 kcal/mol

Physical Properties
Molecular Weight: 272.178 g/mol	logS: -4.69036	SlogP: 3.9633	Reactive groups: 0

Topological Properties
Globularity: 0.00787027	Sterimol/B1: 2.63746	Sterimol/B2: 2.63967	Sterimol/B3: 2.85715
Sterimol/B4: 5.37856	Sterimol/L: 15.4261

Surface and Volume Properties
Accessible surface: 446.465	Positive charged surface: 181.274	Negative charged surface: 265.191	Volume: 212.25
Hydrophobic surface: 219.174	Hydrophilic surface: 227.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03481149
PUBCHEM-ZINC05997136