MMsINC Database Search


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MMsINC code: MMs01675246

Type: Neutral
Formula: C₂₀H₂₅F₃O₄

SMILES:

FC(F)(F)c1ccccc1C(OCC(OC1CC(CCC1C(C)C)C)=O)=O

InChI:

InChI=1/C20H25F3O4/c1-12(2)14-9-8-13(3)10-17(14)27-18(24)11-26-19(25)15-6-4-5-7-16(15)20(21,22)23/h4-7,12-14,17H,8-11H2,1-3H3/t13-,14+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7902 kcal/mol

Physical Properties
Molecular Weight: 386.41 g/mol	logS: -6.4499	SlogP: 5.1777	Reactive groups: 1

Topological Properties
Globularity: 0.0755455	Sterimol/B1: 2.18708	Sterimol/B2: 3.55482	Sterimol/B3: 4.87304
Sterimol/B4: 9.07302	Sterimol/L: 17.2336

Surface and Volume Properties
Accessible surface: 633.216	Positive charged surface: 373.464	Negative charged surface: 259.752	Volume: 351.875
Hydrophobic surface: 440.065	Hydrophilic surface: 193.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.