MMsINC Database Search


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MMsINC code: MMs02688007

Type: Neutral
Formula: C₁₈H₁₂F₃NO

SMILES:

FC(F)(F)c1ccc(Oc2ccccc2-c2ccccc2)nc1

InChI:

InChI=1/C18H12F3NO/c19-18(20,21)14-10-11-17(22-12-14)23-16-9-5-4-8-15(16)13-6-2-1-3-7-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7566 kcal/mol

Physical Properties
Molecular Weight: 315.294 g/mol	logS: -5.70364	SlogP: 5.8712	Reactive groups: 0

Topological Properties
Globularity: 0.239842	Sterimol/B1: 2.53548	Sterimol/B2: 3.84064	Sterimol/B3: 4.23856
Sterimol/B4: 9.37187	Sterimol/L: 12.7279

Surface and Volume Properties
Accessible surface: 521.333	Positive charged surface: 248.627	Negative charged surface: 270.147	Volume: 279.5
Hydrophobic surface: 414.361	Hydrophilic surface: 106.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.