MMsINC Database Search


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MMsINC code: MMs00641243

Type: Neutral
Formula: C₂₀H₁₇F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2C)C(=O)C=1Oc1ccc(cc1)CCC

InChI:

InChI=1/C20H17F3O4/c1-3-4-12-5-7-13(8-6-12)26-18-16(25)14-9-10-15(24)11(2)17(14)27-19(18)20(21,22)23/h5-10,24H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6236 kcal/mol

Physical Properties
Molecular Weight: 378.346 g/mol	logS: -6.9852	SlogP: 5.50099	Reactive groups: 1

Topological Properties
Globularity: 0.108494	Sterimol/B1: 2.37131	Sterimol/B2: 4.59864	Sterimol/B3: 4.86596
Sterimol/B4: 6.52683	Sterimol/L: 17.5952

Surface and Volume Properties
Accessible surface: 599.625	Positive charged surface: 324.283	Negative charged surface: 275.342	Volume: 326.625
Hydrophobic surface: 413.996	Hydrophilic surface: 185.629

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.