MMsINC Database Search


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MMsINC code: MMs01980979

Type: Neutral
Formula: C₁₈H₉F₃O₅

SMILES:

FC(F)(F)C=1Oc2c(C(=O)C=1c1oc3c(c1)cccc3)c(O)cc(O)c2

InChI:

InChI=1/C18H9F3O5/c19-18(20,21)17-15(12-5-8-3-1-2-4-11(8)25-12)16(24)14-10(23)6-9(22)7-13(14)26-17/h1-7,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3595 kcal/mol

Physical Properties
Molecular Weight: 362.259 g/mol	logS: -6.51542	SlogP: 4.8126	Reactive groups: 1

Topological Properties
Globularity: 0.0447507	Sterimol/B1: 2.96417	Sterimol/B2: 3.78372	Sterimol/B3: 3.98241
Sterimol/B4: 6.2272	Sterimol/L: 16.5522

Surface and Volume Properties
Accessible surface: 537.808	Positive charged surface: 259.411	Negative charged surface: 273.045	Volume: 282.375
Hydrophobic surface: 320.226	Hydrophilic surface: 217.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.