MMsINC Database Search


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MMsINC code: MMs00746349

Type: Neutral
Formula: C₁₇H₁₇F₃O₃

SMILES:

FC(F)(F)c1cc(OCCCOc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C17H17F3O3/c1-21-14-6-8-15(9-7-14)22-10-3-11-23-16-5-2-4-13(12-16)17(18,19)20/h2,4-9,12H,3,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8343 kcal/mol

Physical Properties
Molecular Weight: 326.314 g/mol	logS: -4.58868	SlogP: 4.8734	Reactive groups: 0

Topological Properties
Globularity: 0.00865396	Sterimol/B1: 2.63392	Sterimol/B2: 2.64289	Sterimol/B3: 2.93247
Sterimol/B4: 6.2577	Sterimol/L: 20.0048

Surface and Volume Properties
Accessible surface: 584.055	Positive charged surface: 331.118	Negative charged surface: 252.937	Volume: 289.75
Hydrophobic surface: 458.199	Hydrophilic surface: 125.856

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.