MMsINC Database Search


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MMsINC code: MMs01323923

Type: Neutral
Formula: C₁₇H₁₅F₃O₄

SMILES:

FC(F)(F)c1cc(ccc1)COC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C17H15F3O4/c1-22-14-5-7-15(8-6-14)23-11-16(21)24-10-12-3-2-4-13(9-12)17(18,19)20/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5084 kcal/mol

Physical Properties
Molecular Weight: 340.297 g/mol	logS: -4.71826	SlogP: 4.4141	Reactive groups: 1

Topological Properties
Globularity: 0.0495534	Sterimol/B1: 2.11647	Sterimol/B2: 4.04534	Sterimol/B3: 4.31382
Sterimol/B4: 6.25583	Sterimol/L: 18.6279

Surface and Volume Properties
Accessible surface: 596.54	Positive charged surface: 320.171	Negative charged surface: 276.37	Volume: 293.5
Hydrophobic surface: 425.289	Hydrophilic surface: 171.251

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.