MMsINC Database Search


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MMsINC code: MMs01759126

Type: Neutral
Formula: C₁₈H₁₃F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1Oc1ccc(cc1)CC

InChI:

InChI=1/C18H13F3O4/c1-2-10-3-6-12(7-4-10)24-16-15(23)13-8-5-11(22)9-14(13)25-17(16)18(19,20)21/h3-9,22H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3986 kcal/mol

Physical Properties
Molecular Weight: 350.292 g/mol	logS: -6.30951	SlogP: 4.80247	Reactive groups: 1

Topological Properties
Globularity: 0.0904434	Sterimol/B1: 2.19443	Sterimol/B2: 3.23006	Sterimol/B3: 4.2893
Sterimol/B4: 7.46354	Sterimol/L: 15.988

Surface and Volume Properties
Accessible surface: 550.726	Positive charged surface: 276.235	Negative charged surface: 274.491	Volume: 291.375
Hydrophobic surface: 352.645	Hydrophilic surface: 198.081

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.