MMsINC Database Search


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MMsINC code: MMs00520439

Type: Neutral
Formula: C₂₁H₁₅F₃N₂O₃

SMILES:

FC(F)(F)C(O)(c1cc(Oc2ccccc2)ccc1O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15F3N2O3/c22-21(23,24)20(28,19-25-16-8-4-5-9-17(16)26-19)15-12-14(10-11-18(15)27)29-13-6-2-1-3-7-13/h1-12,27-28H,(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.683 kcal/mol

Physical Properties
Molecular Weight: 400.356 g/mol	logS: -5.67907	SlogP: 5.5904	Reactive groups: 0

Topological Properties
Globularity: 0.0830218	Sterimol/B1: 3.57048	Sterimol/B2: 4.27979	Sterimol/B3: 4.44158
Sterimol/B4: 4.84599	Sterimol/L: 18.2019

Surface and Volume Properties
Accessible surface: 601.375	Positive charged surface: 293.059	Negative charged surface: 308.316	Volume: 339.25
Hydrophobic surface: 449.745	Hydrophilic surface: 151.63

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.