MMsINC Database Search


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MMsINC code: MMs01830834

Type: Neutral
Formula: C₁₈H₁₁F₃O₆

SMILES:

FC(F)(F)C=1Oc2c(C(=O)C=1c1cc3OCCOc3cc1)c(O)cc(O)c2

InChI:

InChI=1/C18H11F3O6/c19-18(20,21)17-14(8-1-2-11-12(5-8)26-4-3-25-11)16(24)15-10(23)6-9(22)7-13(15)27-17/h1-2,5-7,22-23H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.397 kcal/mol

Physical Properties
Molecular Weight: 380.274 g/mol	logS: -5.16677	SlogP: 3.8376	Reactive groups: 1

Topological Properties
Globularity: 0.0521119	Sterimol/B1: 2.47166	Sterimol/B2: 4.05793	Sterimol/B3: 4.39603
Sterimol/B4: 5.7816	Sterimol/L: 16.9706

Surface and Volume Properties
Accessible surface: 553.061	Positive charged surface: 316.002	Negative charged surface: 237.059	Volume: 294.375
Hydrophobic surface: 324.429	Hydrophilic surface: 228.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.