MMsINC Database Search


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MMsINC code: MMs02147260

Type: Neutral
Formula: C₁₂H₈F₃NO₂

SMILES:

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

InChI:

InChI=1/C12H8F3NO2/c13-12(14,15)8-1-6-11(16-7-8)18-10-4-2-9(17)3-5-10/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8407 kcal/mol

Physical Properties
Molecular Weight: 255.195 g/mol	logS: -2.91531	SlogP: 3.9098	Reactive groups: 0

Topological Properties
Globularity: 0.080029	Sterimol/B1: 2.51432	Sterimol/B2: 2.61114	Sterimol/B3: 4.32979
Sterimol/B4: 4.99801	Sterimol/L: 14.0328

Surface and Volume Properties
Accessible surface: 437.811	Positive charged surface: 209.478	Negative charged surface: 228.333	Volume: 207.375
Hydrophobic surface: 275.733	Hydrophilic surface: 162.078

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.