MMsINC Database Search


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MMsINC code: MMs02111665

Type: Neutral
Formula: C₂₃H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)-c1cc2c(nc1Oc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C23H16F3NO2/c1-28-18-9-11-19(12-10-18)29-22-20(14-16-5-2-3-8-21(16)27-22)15-6-4-7-17(13-15)23(24,25)26/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.281 kcal/mol

Physical Properties
Molecular Weight: 395.38 g/mol	logS: -7.6007	SlogP: 7.033	Reactive groups: 0

Topological Properties
Globularity: 0.0821792	Sterimol/B1: 3.48342	Sterimol/B2: 3.63123	Sterimol/B3: 4.2505
Sterimol/B4: 9.4241	Sterimol/L: 17.0545

Surface and Volume Properties
Accessible surface: 638.256	Positive charged surface: 326.137	Negative charged surface: 302.054	Volume: 351.875
Hydrophobic surface: 511.887	Hydrophilic surface: 126.369

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.