MMsINC Database Search


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MMsINC code: MMs02565900

Type: Neutral
Formula: C₂₂H₁₇F₃O₇

SMILES:

FC(F)(F)C=1Oc2c(ccc(OC(OCC=C)=O)c2)C(=O)C=1Oc1ccccc1OCC

InChI:

InChI=1/C22H17F3O7/c1-3-11-29-21(27)30-13-9-10-14-17(12-13)32-20(22(23,24)25)19(18(14)26)31-16-8-6-5-7-15(16)28-4-2/h3,5-10,12H,1,4,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.188 kcal/mol

Physical Properties
Molecular Weight: 450.365 g/mol	logS: -6.97912	SlogP: 5.6346	Reactive groups: 1

Topological Properties
Globularity: 0.0564434	Sterimol/B1: 2.62565	Sterimol/B2: 4.47805	Sterimol/B3: 4.97428
Sterimol/B4: 6.71425	Sterimol/L: 22.6009

Surface and Volume Properties
Accessible surface: 705.604	Positive charged surface: 369.852	Negative charged surface: 335.752	Volume: 378.375
Hydrophobic surface: 441.5	Hydrophilic surface: 264.104

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.