MMsINC Database Search


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MMsINC code: MMs02647026

Type: Neutral
Formula: C₁₈H₁₂F₃NO

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9407 kcal/mol

Physical Properties
Molecular Weight: 315.294 g/mol	logS: -6.2893	SlogP: 5.4224	Reactive groups: 0

Topological Properties
Globularity: 0.0173204	Sterimol/B1: 2.88423	Sterimol/B2: 3.30361	Sterimol/B3: 3.81202
Sterimol/B4: 4.75827	Sterimol/L: 17.2927

Surface and Volume Properties
Accessible surface: 533.078	Positive charged surface: 219.111	Negative charged surface: 302.896	Volume: 274
Hydrophobic surface: 394.599	Hydrophilic surface: 138.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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.