MMsINC Database Search


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MMsINC code: MMs00683158

Type: Neutral
Formula: C₁₈H₁₃F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2C)C(=O)C=1Oc1ccccc1C

InChI:

InChI=1/C18H13F3O4/c1-9-5-3-4-6-13(9)24-16-14(23)11-7-8-12(22)10(2)15(11)25-17(16)18(19,20)21/h3-8,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8665 kcal/mol

Physical Properties
Molecular Weight: 350.292 g/mol	logS: -5.64131	SlogP: 4.85694	Reactive groups: 1

Topological Properties
Globularity: 0.122776	Sterimol/B1: 2.2044	Sterimol/B2: 4.64187	Sterimol/B3: 4.75834
Sterimol/B4: 6.45866	Sterimol/L: 15.0798

Surface and Volume Properties
Accessible surface: 544.201	Positive charged surface: 271.6	Negative charged surface: 272.6	Volume: 288.625
Hydrophobic surface: 386.029	Hydrophilic surface: 158.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.