MMsINC Database Search


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MMsINC code: MMs00187269

Type: Neutral
Formula: C₁₈H₁₄F₆N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)C)ccc1-c1ccc(NC(=O)C)cc1C(F)(F)F

InChI:

InChI=1/C18H14F6N2O2/c1-9(27)25-11-3-5-13(15(7-11)17(19,20)21)14-6-4-12(26-10(2)28)8-16(14)18(22,23)24/h3-8H,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.997 kcal/mol

Physical Properties
Molecular Weight: 404.31 g/mol	logS: -6.34326	SlogP: 5.931	Reactive groups: 0

Topological Properties
Globularity: 0.0609606	Sterimol/B1: 3.46342	Sterimol/B2: 3.58134	Sterimol/B3: 3.64245
Sterimol/B4: 5.03308	Sterimol/L: 18.1757

Surface and Volume Properties
Accessible surface: 577.313	Positive charged surface: 270.256	Negative charged surface: 306.237	Volume: 319.5
Hydrophobic surface: 325.997	Hydrophilic surface: 251.316

Pharmacophoric Properties
Hydrogen bond donors: 2	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.