MMsINC Database Search


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MMsINC code: MMs02687992

Type: Neutral
Formula: C₁₉H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccc(Oc2ccc(OCc3ccccc3)cc2)nc1

InChI:

InChI=1/C19H14F3NO2/c20-19(21,22)15-6-11-18(23-12-15)25-17-9-7-16(8-10-17)24-13-14-4-2-1-3-5-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.615 kcal/mol

Physical Properties
Molecular Weight: 345.32 g/mol	logS: -5.09554	SlogP: 6.0496	Reactive groups: 0

Topological Properties
Globularity: 0.0346817	Sterimol/B1: 3.52859	Sterimol/B2: 3.56452	Sterimol/B3: 3.72175
Sterimol/B4: 5.0238	Sterimol/L: 19.0159

Surface and Volume Properties
Accessible surface: 592.328	Positive charged surface: 296.834	Negative charged surface: 295.494	Volume: 305.875
Hydrophobic surface: 472.541	Hydrophilic surface: 119.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.