MMsINC Database Search


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MMsINC code: MMs01758369

Type: Neutral
Formula: C₂₁H₁₇F₃O₅

SMILES:

FC(F)(F)C=1Oc2c(cc(CCC)c(O)c2)C(=O)C=1c1cc2OCCOc2cc1

InChI:

InChI=1/C21H17F3O5/c1-2-3-11-8-13-16(10-14(11)25)29-20(21(22,23)24)18(19(13)26)12-4-5-15-17(9-12)28-7-6-27-15/h4-5,8-10,25H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.475 kcal/mol

Physical Properties
Molecular Weight: 406.356 g/mol	logS: -6.71963	SlogP: 5.08447	Reactive groups: 1

Topological Properties
Globularity: 0.0383436	Sterimol/B1: 2.36716	Sterimol/B2: 3.07841	Sterimol/B3: 3.70119
Sterimol/B4: 7.6618	Sterimol/L: 18.4277

Surface and Volume Properties
Accessible surface: 621.847	Positive charged surface: 369.856	Negative charged surface: 251.991	Volume: 340.375
Hydrophobic surface: 422.195	Hydrophilic surface: 199.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.